(1S,2S,4R,7S,9R,12R,13S,16R,17R)-5,5-dichloro-2,17-dimethyl-16-[(2R)-6-methylheptan-2-yl]pentacyclo[10.7.0.02,9.04,7.013,17]nonadecan-6-one

C29H46Cl2O — CID 134919891

IUPAC(1S,2S,4R,7S,9R,12R,13S,16R,17R)-5,5-dichloro-2,17-dimethyl-16-[(2R)-6-methylheptan-2-yl]pentacyclo[10.7.0.02,9.04,7.013,17]nonadecan-6-one
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H]5C(=O)C(Cl)(Cl)[C@@H]5C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C29H46Cl2O/c1-17(2)7-6-8-18(3)22-11-12-23-20-10-9-19-15-21-25(29(30,31)26(21)32)16-28(19,5)24(20)13-14-27(22,23)4/h17-25H,6-16H2,1-5H3/t18-,19-,20+,21+,22-,23+,24+,25-,27-,28+/m1/s1
InChIKeyWFWJTZAJBZWNGL-YKPJKDLKSA-N
MW481.59 g/mol
LogP8.71
Rot. Bonds5

About (1S,2S,4R,7S,9R,12R,13S,16R,17R)-5,5-dichloro-2,17-dimethyl-16-[(2R)-6-methylheptan-2-yl]pentacyclo[10.7.0.02,9.04,7.013,17]nonadecan-6-one

(1S,2S,4R,7S,9R,12R,13S,16R,17R)-5,5-dichloro-2,17-dimethyl-16-[(2R)-6-methylheptan-2-yl]pentacyclo[10.7.0.02,9.04,7.013,17]nonadecan-6-one (PubChem CID 134919891) has the molecular formula C29H46Cl2O and a molecular weight of 481.59 g/mol. Its IUPAC name is (1S,2S,4R,7S,9R,12R,13S,16R,17R)-5,5-dichloro-2,17-dimethyl-16-[(2R)-6-methylheptan-2-yl]pentacyclo[10.7.0.02,9.04,7.013,17]nonadecan-6-one.

Molecular Properties

Compound Name(1S,2S,4R,7S,9R,12R,13S,16R,17R)-5,5-dichloro-2,17-dimethyl-16-[(2R)-6-methylheptan-2-yl]pentacyclo[10.7.0.02,9.04,7.013,17]nonadecan-6-one
PubChem CID134919891
Molecular FormulaC29H46Cl2O
Molecular Weight481.59 g/mol
Exact Mass480.29
IUPAC Name(1S,2S,4R,7S,9R,12R,13S,16R,17R)-5,5-dichloro-2,17-dimethyl-16-[(2R)-6-methylheptan-2-yl]pentacyclo[10.7.0.02,9.04,7.013,17]nonadecan-6-one
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H]5C(=O)C(Cl)(Cl)[C@@H]5C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C29H46Cl2O/c1-17(2)7-6-8-18(3)22-11-12-23-20-10-9-19-15-21-25(29(30,31)26(21)32)16-28(19,5)24(20)13-14-27(22,23)4/h17-25H,6-16H2,1-5H3/t18-,19-,20+,21+,22-,23+,24+,25-,27-,28+/m1/s1
InChIKeyWFWJTZAJBZWNGL-YKPJKDLKSA-N
XLogP8.71
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.59
LogP ≤ 58.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1S,2S,4R,7S,9R,12R,13S,16R,17R)-5,5-dichloro-2,17-dimethyl-16-[(2R)-6-methylheptan-2-yl]pentacyclo[10.7.0.02,9.04,7.013,17]nonadecan-6-one with MolForge

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Related Compounds

(1S,2S,4S,7R,9R,12R,13S,16R,17R)-6,6-dichloro-2,7,17-trimethyl-16-[(2S)-6-methylheptan-2-yl]pentacyclo[10.7.0.02,9.04,7.013,17]nonadecan-5-one
CID 99576090
(2R,3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-2,3-diamine
CID 10408837
(5S,8R,9S,10S,13R,14S,17R)-2,3-dibromo-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 11135219
(3R,5S)-3-chloro-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 2780732
(2R,8R,9S,10S,13R,14S,17R)-2-bromo-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 12922210
(2R,5S,8R,9R,10S,13S,14R,17S)-2-bromo-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 125033714
(8R,9S,10S,13R,14S,17R)-2-methoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 57362938
(3S,5S,8R,9S,10S,13R,14S,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162919370
(5S,8R,9S,10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 70575638
10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-amine
CID 143687353
(2S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-ol
CID 12724561
(3S,10S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine
CID 71090883

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,7S,9R,12R,13S,16R,17R)-5,5-dichloro-2,17-dimethyl-16-[(2R)-6-methylheptan-2-yl]pentacyclo[10.7.0.02,9.04,7.013,17]nonadecan-6-one?
The IUPAC name of (1S,2S,4R,7S,9R,12R,13S,16R,17R)-5,5-dichloro-2,17-dimethyl-16-[(2R)-6-methylheptan-2-yl]pentacyclo[10.7.0.02,9.04,7.013,17]nonadecan-6-one (CID 134919891) is (1S,2S,4R,7S,9R,12R,13S,16R,17R)-5,5-dichloro-2,17-dimethyl-16-[(2R)-6-methylheptan-2-yl]pentacyclo[10.7.0.02,9.04,7.013,17]nonadecan-6-one.
What is the SMILES notation for (1S,2S,4R,7S,9R,12R,13S,16R,17R)-5,5-dichloro-2,17-dimethyl-16-[(2R)-6-methylheptan-2-yl]pentacyclo[10.7.0.02,9.04,7.013,17]nonadecan-6-one?
The canonical SMILES for (1S,2S,4R,7S,9R,12R,13S,16R,17R)-5,5-dichloro-2,17-dimethyl-16-[(2R)-6-methylheptan-2-yl]pentacyclo[10.7.0.02,9.04,7.013,17]nonadecan-6-one is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H]5C(=O)C(Cl)(Cl)[C@@H]5C[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (1S,2S,4R,7S,9R,12R,13S,16R,17R)-5,5-dichloro-2,17-dimethyl-16-[(2R)-6-methylheptan-2-yl]pentacyclo[10.7.0.02,9.04,7.013,17]nonadecan-6-one?
The InChIKey is WFWJTZAJBZWNGL-YKPJKDLKSA-N. The full InChI is InChI=1S/C29H46Cl2O/c1-17(2)7-6-8-18(3)22-11-12-23-20-10-9-19-15-21-25(29(30,31)26(21)32)16-28(19,5)24(20)13-14-27(22,23)4/h17-25H,6-16H2,1-5H3/t18-,19-,20+,21+,22-,23+,24+,25-,27-,28+/m1/s1.
What are the key properties of (1S,2S,4R,7S,9R,12R,13S,16R,17R)-5,5-dichloro-2,17-dimethyl-16-[(2R)-6-methylheptan-2-yl]pentacyclo[10.7.0.02,9.04,7.013,17]nonadecan-6-one?
(1S,2S,4R,7S,9R,12R,13S,16R,17R)-5,5-dichloro-2,17-dimethyl-16-[(2R)-6-methylheptan-2-yl]pentacyclo[10.7.0.02,9.04,7.013,17]nonadecan-6-one has a molecular weight of 481.59 g/mol, XLogP of 8.71, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R,7S,9R,12R,13S,16R,17R)-5,5-dichloro-2,17-dimethyl-16-[(2R)-6-methylheptan-2-yl]pentacyclo[10.7.0.02,9.04,7.013,17]nonadecan-6-one is sourced from PubChem (CID 134919891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).