(1S,3R,13S,15S,17R)-16-[(2S,5R)-5-tert-butyl-2-methyloxolan-2-yl]-15-hydroxy-8,8,13,17-tetramethyl-7-azapentacyclo[10.7.0.01,3.03,9.013,17]nonadecan-6-one;(1S,3R,6E,12S,14S,16R)-6-hydroxyimino-15-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-ol;methane

C62H104N2O7 — CID 172947110

IUPAC(1S,3R,13S,15S,17R)-16-[(2S,5R)-5-tert-butyl-2-methyloxolan-2-yl]-15-hydroxy-8,8,13,17-tetramethyl-7-azapentacyclo[10.7.0.01,3.03,9.013,17]nonadecan-6-one;(1S,3R,6E,12S,14S,16R)-6-hydroxyimino-15-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-ol;methane
SMILESC.CC1(C)NC(=O)CC[C@]23C[C@]24CC[C@]2(C)C(C5(C)CC[C@H](C(C)(C)C)O5)[C@@H](O)C[C@@]2(C)C4CCC13.CC1(C2[C@@H](O)C[C@@]3(C)C4CCC5C(C)(C)/C(=N/O)CC[C@@]56C[C@@]46CC[C@]23C)CC[C@H](C(C)(C)O)O1
InChIInChI=1S/C31H51NO3.C30H49NO4.CH4/c1-25(2,3)22-11-13-29(8,35-22)24-19(33)17-28(7)21-10-9-20-26(4,5)32-23(34)12-14-30(20)18-31(21,30)16-15-27(24,28)6;1-24(2)19-8-9-20-27(6)16-18(32)23(28(7)12-11-22(35-28)25(3,4)33)26(27,5)14-15-30(20)17-29(19,30)13-10-21(24)31-34;/h19-22,24,33H,9-18H2,1-8H3,(H,32,34);18-20,22-23,32-34H,8-17H2,1-7H3;1H4/b;31-21+;/t19-,20?,21?,22+,24?,27+,28-,29?,30+,31-;18-,19?,20?,22+,23?,26+,27-,28?,29+,30-;/m00./s1
InChIKeyQXRIKPRGXDEPNH-JVOMBIGESA-N
MW989.52 g/mol
LogP12.82
Rot. Bonds3

About (1S,3R,13S,15S,17R)-16-[(2S,5R)-5-tert-butyl-2-methyloxolan-2-yl]-15-hydroxy-8,8,13,17-tetramethyl-7-azapentacyclo[10.7.0.01,3.03,9.013,17]nonadecan-6-one;(1S,3R,6E,12S,14S,16R)-6-hydroxyimino-15-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-ol;methane

(1S,3R,13S,15S,17R)-16-[(2S,5R)-5-tert-butyl-2-methyloxolan-2-yl]-15-hydroxy-8,8,13,17-tetramethyl-7-azapentacyclo[10.7.0.01,3.03,9.013,17]nonadecan-6-one;(1S,3R,6E,12S,14S,16R)-6-hydroxyimino-15-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-ol;methane (PubChem CID 172947110) has the molecular formula C62H104N2O7 and a molecular weight of 989.52 g/mol. Its IUPAC name is (1S,3R,13S,15S,17R)-16-[(2S,5R)-5-tert-butyl-2-methyloxolan-2-yl]-15-hydroxy-8,8,13,17-tetramethyl-7-azapentacyclo[10.7.0.01,3.03,9.013,17]nonadecan-6-one;(1S,3R,6E,12S,14S,16R)-6-hydroxyimino-15-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-ol;methane.

Molecular Properties

Compound Name(1S,3R,13S,15S,17R)-16-[(2S,5R)-5-tert-butyl-2-methyloxolan-2-yl]-15-hydroxy-8,8,13,17-tetramethyl-7-azapentacyclo[10.7.0.01,3.03,9.013,17]nonadecan-6-one;(1S,3R,6E,12S,14S,16R)-6-hydroxyimino-15-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-ol;methane
PubChem CID172947110
Molecular FormulaC62H104N2O7
Molecular Weight989.52 g/mol
Exact Mass988.78
IUPAC Name(1S,3R,13S,15S,17R)-16-[(2S,5R)-5-tert-butyl-2-methyloxolan-2-yl]-15-hydroxy-8,8,13,17-tetramethyl-7-azapentacyclo[10.7.0.01,3.03,9.013,17]nonadecan-6-one;(1S,3R,6E,12S,14S,16R)-6-hydroxyimino-15-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-ol;methane
SMILESC.CC1(C)NC(=O)CC[C@]23C[C@]24CC[C@]2(C)C(C5(C)CC[C@H](C(C)(C)C)O5)[C@@H](O)C[C@@]2(C)C4CCC13.CC1(C2[C@@H](O)C[C@@]3(C)C4CCC5C(C)(C)/C(=N/O)CC[C@@]56C[C@@]46CC[C@]23C)CC[C@H](C(C)(C)O)O1
InChIInChI=1S/C31H51NO3.C30H49NO4.CH4/c1-25(2,3)22-11-13-29(8,35-22)24-19(33)17-28(7)21-10-9-20-26(4,5)32-23(34)12-14-30(20)18-31(21,30)16-15-27(24,28)6;1-24(2)19-8-9-20-27(6)16-18(32)23(28(7)12-11-22(35-28)25(3,4)33)26(27,5)14-15-30(20)17-29(19,30)13-10-21(24)31-34;/h19-22,24,33H,9-18H2,1-8H3,(H,32,34);18-20,22-23,32-34H,8-17H2,1-7H3;1H4/b;31-21+;/t19-,20?,21?,22+,24?,27+,28-,29?,30+,31-;18-,19?,20?,22+,23?,26+,27-,28?,29+,30-;/m00./s1
InChIKeyQXRIKPRGXDEPNH-JVOMBIGESA-N
XLogP12.82
TPSA140.84 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500989.52
LogP ≤ 512.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (1S,3R,13S,15S,17R)-16-[(2S,5R)-5-tert-butyl-2-methyloxolan-2-yl]-15-hydroxy-8,8,13,17-tetramethyl-7-azapentacyclo[10.7.0.01,3.03,9.013,17]nonadecan-6-one;(1S,3R,6E,12S,14S,16R)-6-hydroxyimino-15-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-ol;methane with MolForge

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Related Compounds

(1S,3R,8R,9S,11S,12S,14S,15R,16R)-6,6-difluoro-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-9,14-diol
CID 164789078
(1S,6S,8R,9S,11S,12S,14S,15R,16R)-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,9,14-triol
CID 59576676
(1R,3R,6R,8R,9S,11S,12S,14S,15R,16R)-15-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,9,14-triol
CID 99639243
(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-15-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,9,14-triol
CID 154730564
(1S,2S,3R,9S,12S,14S,15R,16R)-9,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,7,7,12,16-pentamethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one
CID 166868713
[(1R,3R,6S,8S,9S,11S,12S,14R,15R,16R)-9-acetyloxy-14-hydroxy-15-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
CID 99568116
[(6S,8R,9S,12S,14S,15R,16R)-9-[(2R)-2-(chloroamino)-3-methylbutanoyl]oxy-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (2R)-2-(chloroamino)-3-methylbutanoate
CID 89012830
[(1S,6S,8R,9S,12S,14S,15R,16R)-6,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] 2-amino-3-methylbutanoate
CID 59576700
4-amino-5-[[(3R,8R,9S,12S,14S,15R,16R)-9,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-5-oxopentanoic acid
CID 163604675
(2S,3R,4S,5R)-2-[[(1S,3R,6S,8S,9S,11R,12S,14S,15R,16R)-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol
CID 162910903
(2S,3R,4S,5R)-2-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-14-hydroxy-15-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol
CID 162910906
2-[[(1S,3R,6S,9S,12S,14S,16R)-14-hydroxy-15-[(2R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-(3,4,5-trihydroxyoxan-2-yl)oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol
CID 45033581

Frequently Asked Questions

What is the IUPAC name of (1S,3R,13S,15S,17R)-16-[(2S,5R)-5-tert-butyl-2-methyloxolan-2-yl]-15-hydroxy-8,8,13,17-tetramethyl-7-azapentacyclo[10.7.0.01,3.03,9.013,17]nonadecan-6-one;(1S,3R,6E,12S,14S,16R)-6-hydroxyimino-15-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-ol;methane?
The IUPAC name of (1S,3R,13S,15S,17R)-16-[(2S,5R)-5-tert-butyl-2-methyloxolan-2-yl]-15-hydroxy-8,8,13,17-tetramethyl-7-azapentacyclo[10.7.0.01,3.03,9.013,17]nonadecan-6-one;(1S,3R,6E,12S,14S,16R)-6-hydroxyimino-15-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-ol;methane (CID 172947110) is (1S,3R,13S,15S,17R)-16-[(2S,5R)-5-tert-butyl-2-methyloxolan-2-yl]-15-hydroxy-8,8,13,17-tetramethyl-7-azapentacyclo[10.7.0.01,3.03,9.013,17]nonadecan-6-one;(1S,3R,6E,12S,14S,16R)-6-hydroxyimino-15-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-ol;methane.
What is the SMILES notation for (1S,3R,13S,15S,17R)-16-[(2S,5R)-5-tert-butyl-2-methyloxolan-2-yl]-15-hydroxy-8,8,13,17-tetramethyl-7-azapentacyclo[10.7.0.01,3.03,9.013,17]nonadecan-6-one;(1S,3R,6E,12S,14S,16R)-6-hydroxyimino-15-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-ol;methane?
The canonical SMILES for (1S,3R,13S,15S,17R)-16-[(2S,5R)-5-tert-butyl-2-methyloxolan-2-yl]-15-hydroxy-8,8,13,17-tetramethyl-7-azapentacyclo[10.7.0.01,3.03,9.013,17]nonadecan-6-one;(1S,3R,6E,12S,14S,16R)-6-hydroxyimino-15-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-ol;methane is C.CC1(C)NC(=O)CC[C@]23C[C@]24CC[C@]2(C)C(C5(C)CC[C@H](C(C)(C)C)O5)[C@@H](O)C[C@@]2(C)C4CCC13.CC1(C2[C@@H](O)C[C@@]3(C)C4CCC5C(C)(C)/C(=N/O)CC[C@@]56C[C@@]46CC[C@]23C)CC[C@H](C(C)(C)O)O1.
What is the InChIKey of (1S,3R,13S,15S,17R)-16-[(2S,5R)-5-tert-butyl-2-methyloxolan-2-yl]-15-hydroxy-8,8,13,17-tetramethyl-7-azapentacyclo[10.7.0.01,3.03,9.013,17]nonadecan-6-one;(1S,3R,6E,12S,14S,16R)-6-hydroxyimino-15-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-ol;methane?
The InChIKey is QXRIKPRGXDEPNH-JVOMBIGESA-N. The full InChI is InChI=1S/C31H51NO3.C30H49NO4.CH4/c1-25(2,3)22-11-13-29(8,35-22)24-19(33)17-28(7)21-10-9-20-26(4,5)32-23(34)12-14-30(20)18-31(21,30)16-15-27(24,28)6;1-24(2)19-8-9-20-27(6)16-18(32)23(28(7)12-11-22(35-28)25(3,4)33)26(27,5)14-15-30(20)17-29(19,30)13-10-21(24)31-34;/h19-22,24,33H,9-18H2,1-8H3,(H,32,34);18-20,22-23,32-34H,8-17H2,1-7H3;1H4/b;31-21+;/t19-,20?,21?,22+,24?,27+,28-,29?,30+,31-;18-,19?,20?,22+,23?,26+,27-,28?,29+,30-;/m00./s1.
What are the key properties of (1S,3R,13S,15S,17R)-16-[(2S,5R)-5-tert-butyl-2-methyloxolan-2-yl]-15-hydroxy-8,8,13,17-tetramethyl-7-azapentacyclo[10.7.0.01,3.03,9.013,17]nonadecan-6-one;(1S,3R,6E,12S,14S,16R)-6-hydroxyimino-15-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-ol;methane?
(1S,3R,13S,15S,17R)-16-[(2S,5R)-5-tert-butyl-2-methyloxolan-2-yl]-15-hydroxy-8,8,13,17-tetramethyl-7-azapentacyclo[10.7.0.01,3.03,9.013,17]nonadecan-6-one;(1S,3R,6E,12S,14S,16R)-6-hydroxyimino-15-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-ol;methane has a molecular weight of 989.52 g/mol, XLogP of 12.82, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,13S,15S,17R)-16-[(2S,5R)-5-tert-butyl-2-methyloxolan-2-yl]-15-hydroxy-8,8,13,17-tetramethyl-7-azapentacyclo[10.7.0.01,3.03,9.013,17]nonadecan-6-one;(1S,3R,6E,12S,14S,16R)-6-hydroxyimino-15-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-ol;methane is sourced from PubChem (CID 172947110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).