N-[(1R,6S,7S,8R,11S,12S,14R,15S,16R)-15-[1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-18-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylpropanamide;(3R,6R,7S,8R,10S,11R,14R,15S,20S)-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-18-propan-2-yl-17-oxa-19-azapentacyclo[12.8.0.03,11.06,10.015,20]docosa-1(22),18-dien-4-one

C60H98N4O7 — CID 162087389

IUPACN-[(1R,6S,7S,8R,11S,12S,14R,15S,16R)-15-[1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-18-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylpropanamide;(3R,6R,7S,8R,10S,11R,14R,15S,20S)-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-18-propan-2-yl-17-oxa-19-azapentacyclo[12.8.0.03,11.06,10.015,20]docosa-1(22),18-dien-4-one
SMILESCC(C)C(=O)N[C@H]1CCC23C[C@]24C(=O)C[C@]2(C)[C@@H](C(C)N(C)C)[C@H](O)C[C@@]2(C)[C@@H]4CC[C@H]3[C@]1(C)CO.CC(C)C1=N[C@H]2CC=C3C[C@H]4C(=O)C[C@]5(C)[C@@H]([C@H](C)N(C)C)[C@H](O)C[C@@]5(C)[C@@H]4CC[C@H]3[C@]2(C)CO1
InChIInChI=1S/C30H50N2O4.C30H48N2O3/c1-17(2)25(36)31-22-11-12-29-15-30(29)21(10-9-20(29)26(22,4)16-33)27(5)13-19(34)24(18(3)32(7)8)28(27,6)14-23(30)35;1-17(2)27-31-25-12-9-19-13-20-22(11-10-21(19)28(25,4)16-35-27)29(5)15-24(34)26(18(3)32(7)8)30(29,6)14-23(20)33/h17-22,24,33-34H,9-16H2,1-8H3,(H,31,36);9,17-18,20-22,24-26,34H,10-16H2,1-8H3/t18?,19-,20+,21+,22+,24+,26+,27+,28-,29?,30+;18-,20+,21+,22+,24+,25-,26-,28-,29-,30+/m10/s1
InChIKeyZDDNHPUWOAWRIQ-YWCMIZQOSA-N
MW987.46 g/mol
LogP8.76
Rot. Bonds8

About N-[(1R,6S,7S,8R,11S,12S,14R,15S,16R)-15-[1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-18-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylpropanamide;(3R,6R,7S,8R,10S,11R,14R,15S,20S)-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-18-propan-2-yl-17-oxa-19-azapentacyclo[12.8.0.03,11.06,10.015,20]docosa-1(22),18-dien-4-one

N-[(1R,6S,7S,8R,11S,12S,14R,15S,16R)-15-[1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-18-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylpropanamide;(3R,6R,7S,8R,10S,11R,14R,15S,20S)-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-18-propan-2-yl-17-oxa-19-azapentacyclo[12.8.0.03,11.06,10.015,20]docosa-1(22),18-dien-4-one (PubChem CID 162087389) has the molecular formula C60H98N4O7 and a molecular weight of 987.46 g/mol. Its IUPAC name is N-[(1R,6S,7S,8R,11S,12S,14R,15S,16R)-15-[1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-18-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylpropanamide;(3R,6R,7S,8R,10S,11R,14R,15S,20S)-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-18-propan-2-yl-17-oxa-19-azapentacyclo[12.8.0.03,11.06,10.015,20]docosa-1(22),18-dien-4-one.

Molecular Properties

Compound NameN-[(1R,6S,7S,8R,11S,12S,14R,15S,16R)-15-[1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-18-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylpropanamide;(3R,6R,7S,8R,10S,11R,14R,15S,20S)-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-18-propan-2-yl-17-oxa-19-azapentacyclo[12.8.0.03,11.06,10.015,20]docosa-1(22),18-dien-4-one
PubChem CID162087389
Molecular FormulaC60H98N4O7
Molecular Weight987.46 g/mol
Exact Mass986.74
IUPAC NameN-[(1R,6S,7S,8R,11S,12S,14R,15S,16R)-15-[1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-18-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylpropanamide;(3R,6R,7S,8R,10S,11R,14R,15S,20S)-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-18-propan-2-yl-17-oxa-19-azapentacyclo[12.8.0.03,11.06,10.015,20]docosa-1(22),18-dien-4-one
SMILESCC(C)C(=O)N[C@H]1CCC23C[C@]24C(=O)C[C@]2(C)[C@@H](C(C)N(C)C)[C@H](O)C[C@@]2(C)[C@@H]4CC[C@H]3[C@]1(C)CO.CC(C)C1=N[C@H]2CC=C3C[C@H]4C(=O)C[C@]5(C)[C@@H]([C@H](C)N(C)C)[C@H](O)C[C@@]5(C)[C@@H]4CC[C@H]3[C@]2(C)CO1
InChIInChI=1S/C30H50N2O4.C30H48N2O3/c1-17(2)25(36)31-22-11-12-29-15-30(29)21(10-9-20(29)26(22,4)16-33)27(5)13-19(34)24(18(3)32(7)8)28(27,6)14-23(30)35;1-17(2)27-31-25-12-9-19-13-20-22(11-10-21(19)28(25,4)16-35-27)29(5)15-24(34)26(18(3)32(7)8)30(29,6)14-23(20)33/h17-22,24,33-34H,9-16H2,1-8H3,(H,31,36);9,17-18,20-22,24-26,34H,10-16H2,1-8H3/t18?,19-,20+,21+,22+,24+,26+,27+,28-,29?,30+;18-,20+,21+,22+,24+,25-,26-,28-,29-,30+/m10/s1
InChIKeyZDDNHPUWOAWRIQ-YWCMIZQOSA-N
XLogP8.76
TPSA152.00 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500987.46
LogP ≤ 58.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-[(1R,6S,7S,8R,11S,12S,14R,15S,16R)-15-[1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-18-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylpropanamide;(3R,6R,7S,8R,10S,11R,14R,15S,20S)-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-18-propan-2-yl-17-oxa-19-azapentacyclo[12.8.0.03,11.06,10.015,20]docosa-1(22),18-dien-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,6S,7S,8R,11S,12S,14R,15S,16R)-15-[1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-18-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylpropanamide;(3R,6R,7S,8R,10S,11R,14R,15S,20S)-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-18-propan-2-yl-17-oxa-19-azapentacyclo[12.8.0.03,11.06,10.015,20]docosa-1(22),18-dien-4-one?
The IUPAC name of N-[(1R,6S,7S,8R,11S,12S,14R,15S,16R)-15-[1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-18-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylpropanamide;(3R,6R,7S,8R,10S,11R,14R,15S,20S)-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-18-propan-2-yl-17-oxa-19-azapentacyclo[12.8.0.03,11.06,10.015,20]docosa-1(22),18-dien-4-one (CID 162087389) is N-[(1R,6S,7S,8R,11S,12S,14R,15S,16R)-15-[1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-18-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylpropanamide;(3R,6R,7S,8R,10S,11R,14R,15S,20S)-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-18-propan-2-yl-17-oxa-19-azapentacyclo[12.8.0.03,11.06,10.015,20]docosa-1(22),18-dien-4-one.
What is the SMILES notation for N-[(1R,6S,7S,8R,11S,12S,14R,15S,16R)-15-[1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-18-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylpropanamide;(3R,6R,7S,8R,10S,11R,14R,15S,20S)-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-18-propan-2-yl-17-oxa-19-azapentacyclo[12.8.0.03,11.06,10.015,20]docosa-1(22),18-dien-4-one?
The canonical SMILES for N-[(1R,6S,7S,8R,11S,12S,14R,15S,16R)-15-[1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-18-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylpropanamide;(3R,6R,7S,8R,10S,11R,14R,15S,20S)-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-18-propan-2-yl-17-oxa-19-azapentacyclo[12.8.0.03,11.06,10.015,20]docosa-1(22),18-dien-4-one is CC(C)C(=O)N[C@H]1CCC23C[C@]24C(=O)C[C@]2(C)[C@@H](C(C)N(C)C)[C@H](O)C[C@@]2(C)[C@@H]4CC[C@H]3[C@]1(C)CO.CC(C)C1=N[C@H]2CC=C3C[C@H]4C(=O)C[C@]5(C)[C@@H]([C@H](C)N(C)C)[C@H](O)C[C@@]5(C)[C@@H]4CC[C@H]3[C@]2(C)CO1.
What is the InChIKey of N-[(1R,6S,7S,8R,11S,12S,14R,15S,16R)-15-[1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-18-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylpropanamide;(3R,6R,7S,8R,10S,11R,14R,15S,20S)-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-18-propan-2-yl-17-oxa-19-azapentacyclo[12.8.0.03,11.06,10.015,20]docosa-1(22),18-dien-4-one?
The InChIKey is ZDDNHPUWOAWRIQ-YWCMIZQOSA-N. The full InChI is InChI=1S/C30H50N2O4.C30H48N2O3/c1-17(2)25(36)31-22-11-12-29-15-30(29)21(10-9-20(29)26(22,4)16-33)27(5)13-19(34)24(18(3)32(7)8)28(27,6)14-23(30)35;1-17(2)27-31-25-12-9-19-13-20-22(11-10-21(19)28(25,4)16-35-27)29(5)15-24(34)26(18(3)32(7)8)30(29,6)14-23(20)33/h17-22,24,33-34H,9-16H2,1-8H3,(H,31,36);9,17-18,20-22,24-26,34H,10-16H2,1-8H3/t18?,19-,20+,21+,22+,24+,26+,27+,28-,29?,30+;18-,20+,21+,22+,24+,25-,26-,28-,29-,30+/m10/s1.
What are the key properties of N-[(1R,6S,7S,8R,11S,12S,14R,15S,16R)-15-[1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-18-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylpropanamide;(3R,6R,7S,8R,10S,11R,14R,15S,20S)-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-18-propan-2-yl-17-oxa-19-azapentacyclo[12.8.0.03,11.06,10.015,20]docosa-1(22),18-dien-4-one?
N-[(1R,6S,7S,8R,11S,12S,14R,15S,16R)-15-[1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-18-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylpropanamide;(3R,6R,7S,8R,10S,11R,14R,15S,20S)-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-18-propan-2-yl-17-oxa-19-azapentacyclo[12.8.0.03,11.06,10.015,20]docosa-1(22),18-dien-4-one has a molecular weight of 987.46 g/mol, XLogP of 8.76, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,6S,7S,8R,11S,12S,14R,15S,16R)-15-[1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-18-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylpropanamide;(3R,6R,7S,8R,10S,11R,14R,15S,20S)-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-18-propan-2-yl-17-oxa-19-azapentacyclo[12.8.0.03,11.06,10.015,20]docosa-1(22),18-dien-4-one is sourced from PubChem (CID 162087389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).