(1R,2R,4R,5R,6S,9R,10R,13R)-1,9,10,14,14,17-hexamethyl-6-[(2R)-2,6,6-trimethyloxan-2-yl]-16,18-diazapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-15,17,19-trien-4-ol

C33H52N2O2 — CID 155559168

IUPAC(1R,2R,4R,5R,6S,9R,10R,13R)-1,9,10,14,14,17-hexamethyl-6-[(2R)-2,6,6-trimethyloxan-2-yl]-16,18-diazapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-15,17,19-trien-4-ol
SMILESCc1ncc2c(n1)C(C)(C)[C@@H]1CC[C@]3(C)[C@H](C[C@@H](O)[C@@H]4[C@@H]([C@@]5(C)CCCC(C)(C)O5)CC[C@]43C)[C@@]1(C)C2
InChIInChI=1S/C33H52N2O2/c1-20-34-19-21-18-30(6)24(29(4,5)27(21)35-20)12-16-31(7)25(30)17-23(36)26-22(11-15-32(26,31)8)33(9)14-10-13-28(2,3)37-33/h19,22-26,36H,10-18H2,1-9H3/t22-,23+,24-,25+,26-,30-,31+,32+,33+/m0/s1
InChIKeyTXNUXKLJONJFDC-ZSYGMLCOSA-N
MW508.79 g/mol
LogP7.19
Rot. Bonds1

About (1R,2R,4R,5R,6S,9R,10R,13R)-1,9,10,14,14,17-hexamethyl-6-[(2R)-2,6,6-trimethyloxan-2-yl]-16,18-diazapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-15,17,19-trien-4-ol

(1R,2R,4R,5R,6S,9R,10R,13R)-1,9,10,14,14,17-hexamethyl-6-[(2R)-2,6,6-trimethyloxan-2-yl]-16,18-diazapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-15,17,19-trien-4-ol (PubChem CID 155559168) has the molecular formula C33H52N2O2 and a molecular weight of 508.79 g/mol. Its IUPAC name is (1R,2R,4R,5R,6S,9R,10R,13R)-1,9,10,14,14,17-hexamethyl-6-[(2R)-2,6,6-trimethyloxan-2-yl]-16,18-diazapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-15,17,19-trien-4-ol.

Molecular Properties

Compound Name(1R,2R,4R,5R,6S,9R,10R,13R)-1,9,10,14,14,17-hexamethyl-6-[(2R)-2,6,6-trimethyloxan-2-yl]-16,18-diazapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-15,17,19-trien-4-ol
PubChem CID155559168
Molecular FormulaC33H52N2O2
Molecular Weight508.79 g/mol
Exact Mass508.40
IUPAC Name(1R,2R,4R,5R,6S,9R,10R,13R)-1,9,10,14,14,17-hexamethyl-6-[(2R)-2,6,6-trimethyloxan-2-yl]-16,18-diazapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-15,17,19-trien-4-ol
SMILESCc1ncc2c(n1)C(C)(C)[C@@H]1CC[C@]3(C)[C@H](C[C@@H](O)[C@@H]4[C@@H]([C@@]5(C)CCCC(C)(C)O5)CC[C@]43C)[C@@]1(C)C2
InChIInChI=1S/C33H52N2O2/c1-20-34-19-21-18-30(6)24(29(4,5)27(21)35-20)12-16-31(7)25(30)17-23(36)26-22(11-15-32(26,31)8)33(9)14-10-13-28(2,3)37-33/h19,22-26,36H,10-18H2,1-9H3/t22-,23+,24-,25+,26-,30-,31+,32+,33+/m0/s1
InChIKeyTXNUXKLJONJFDC-ZSYGMLCOSA-N
XLogP7.19
TPSA55.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.79
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R,2R,4R,5R,6S,9R,10R,13R)-1,9,10,14,14,17-hexamethyl-6-[(2R)-2,6,6-trimethyloxan-2-yl]-16,18-diazapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-15,17,19-trien-4-ol with MolForge

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Related Compounds

(5R,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-5,6,7,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2-carbonitrile
CID 155565946
(3S,5S,8R,9S,10S,12R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol
CID 163199099
(3S,5R,8R,10R,12R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-[(2S)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol
CID 16760118
(2R,3aR,3bR,5R,5aR,6S,8aR,8bR,10aR)-2,5-dihydroxy-1,1,3a,8a,8b-pentamethyl-6-[(2R)-2,6,6-trimethyloxan-2-yl]-3b,4,5,5a,6,7,8,9,10,10a-decahydro-3H-indeno[5,4-e]indene-2-carboxylic acid
CID 44582915
(3E,5R,8R,9R,10R,12R,13R,14R,17S)-3-[(3-chlorophenyl)hydrazinylidene]-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-ol
CID 162660226
[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-propylcarbamate
CID 171352717
[(3S,8R,10R,12R,14R)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] thiophene-2-carboxylate
CID 171351094
[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 171352096
(1R,2R,10R,13R,14R,17S,18R,19R)-19-hydroxy-2,9,9,13,14-pentamethyl-6-[4-(trifluoromethyl)phenyl]-17-[(2R)-2,6,6-trimethyloxan-2-yl]-5-thia-7-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),6-dien-11-one
CID 155520633
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol
CID 102153506
(1R,2R,5S,10S,11R,12S,14R,15R,23R)-12-hydroxy-1,2,8,8,15,22,22-heptamethyl-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-17(21),18-diene-5-carbaldehyde
CID 88951567
(5R,8R,9R,10R,13R,14R,17S)-12-hydroxy-17-[(2S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 154790186

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R,5R,6S,9R,10R,13R)-1,9,10,14,14,17-hexamethyl-6-[(2R)-2,6,6-trimethyloxan-2-yl]-16,18-diazapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-15,17,19-trien-4-ol?
The IUPAC name of (1R,2R,4R,5R,6S,9R,10R,13R)-1,9,10,14,14,17-hexamethyl-6-[(2R)-2,6,6-trimethyloxan-2-yl]-16,18-diazapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-15,17,19-trien-4-ol (CID 155559168) is (1R,2R,4R,5R,6S,9R,10R,13R)-1,9,10,14,14,17-hexamethyl-6-[(2R)-2,6,6-trimethyloxan-2-yl]-16,18-diazapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-15,17,19-trien-4-ol.
What is the SMILES notation for (1R,2R,4R,5R,6S,9R,10R,13R)-1,9,10,14,14,17-hexamethyl-6-[(2R)-2,6,6-trimethyloxan-2-yl]-16,18-diazapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-15,17,19-trien-4-ol?
The canonical SMILES for (1R,2R,4R,5R,6S,9R,10R,13R)-1,9,10,14,14,17-hexamethyl-6-[(2R)-2,6,6-trimethyloxan-2-yl]-16,18-diazapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-15,17,19-trien-4-ol is Cc1ncc2c(n1)C(C)(C)[C@@H]1CC[C@]3(C)[C@H](C[C@@H](O)[C@@H]4[C@@H]([C@@]5(C)CCCC(C)(C)O5)CC[C@]43C)[C@@]1(C)C2.
What is the InChIKey of (1R,2R,4R,5R,6S,9R,10R,13R)-1,9,10,14,14,17-hexamethyl-6-[(2R)-2,6,6-trimethyloxan-2-yl]-16,18-diazapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-15,17,19-trien-4-ol?
The InChIKey is TXNUXKLJONJFDC-ZSYGMLCOSA-N. The full InChI is InChI=1S/C33H52N2O2/c1-20-34-19-21-18-30(6)24(29(4,5)27(21)35-20)12-16-31(7)25(30)17-23(36)26-22(11-15-32(26,31)8)33(9)14-10-13-28(2,3)37-33/h19,22-26,36H,10-18H2,1-9H3/t22-,23+,24-,25+,26-,30-,31+,32+,33+/m0/s1.
What are the key properties of (1R,2R,4R,5R,6S,9R,10R,13R)-1,9,10,14,14,17-hexamethyl-6-[(2R)-2,6,6-trimethyloxan-2-yl]-16,18-diazapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-15,17,19-trien-4-ol?
(1R,2R,4R,5R,6S,9R,10R,13R)-1,9,10,14,14,17-hexamethyl-6-[(2R)-2,6,6-trimethyloxan-2-yl]-16,18-diazapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-15,17,19-trien-4-ol has a molecular weight of 508.79 g/mol, XLogP of 7.19, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R,5R,6S,9R,10R,13R)-1,9,10,14,14,17-hexamethyl-6-[(2R)-2,6,6-trimethyloxan-2-yl]-16,18-diazapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-15,17,19-trien-4-ol is sourced from PubChem (CID 155559168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).