(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

C30H48Cl2O — CID 99576090

IUPAC(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
SMILESCC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@]5(C)[C@H](C[C@]4(C)[C@H]3CC[C@]12C)C(=O)C5(Cl)Cl
InChIInChI=1S/C30H48Cl2O/c1-18(2)8-7-9-19(3)22-12-13-23-21-11-10-20-16-29(6)25(26(33)30(29,31)32)17-28(20,5)24(21)14-15-27(22,23)4/h18-25H,7-17H2,1-6H3/t19-,20+,21-,22+,23-,24-,25+,27+,28-,29+/m0/s1
InChIKeyDZLHDHZKWZQHFB-VJOYLWRDSA-N
MW495.62 g/mol
LogP9.10
Rot. Bonds5

About (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

(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 (PubChem CID 99576090) has the molecular formula C30H48Cl2O and a molecular weight of 495.62 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID99576090
Molecular FormulaC30H48Cl2O
Molecular Weight495.62 g/mol
Exact Mass494.31
IUPAC Name(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
SMILESCC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@]5(C)[C@H](C[C@]4(C)[C@H]3CC[C@]12C)C(=O)C5(Cl)Cl
InChIInChI=1S/C30H48Cl2O/c1-18(2)8-7-9-19(3)22-12-13-23-21-11-10-20-16-29(6)25(26(33)30(29,31)32)17-28(20,5)24(21)14-15-27(22,23)4/h18-25H,7-17H2,1-6H3/t19-,20+,21-,22+,23-,24-,25+,27+,28-,29+/m0/s1
InChIKeyDZLHDHZKWZQHFB-VJOYLWRDSA-N
XLogP9.10
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.62
LogP ≤ 59.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]spiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,1'-cyclopropane]
CID 10597040
(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-2-carbonitrile
CID 54040607
3-chloro-10,13-dimethyl-17-(6-methylheptan-2-yl)-3-nitroso-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene
CID 4219939
(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
(3R,5S,8R,9S,10S,13R,14R,17S)-3-chloro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-nitroso-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene
CID 125032589
(8R,9S,10S,13R,14S,17R)-3,3,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene
CID 154572986
(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
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
[(1S,2S,4S,5S,7S,9R,12R,13S,16R,17R)-5-chloro-2,17-dimethyl-16-[(2S)-6-methylheptan-2-yl]-6-oxo-7-pentacyclo[10.7.0.02,9.04,7.013,17]nonadecanyl] acetate
CID 99576086
(9S,10S,13R,14S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 135022242

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@]5(C)[C@H](C[C@]4(C)[C@H]3CC[C@]12C)C(=O)C5(Cl)Cl.
What is the InChIKey of (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?
The InChIKey is DZLHDHZKWZQHFB-VJOYLWRDSA-N. The full InChI is InChI=1S/C30H48Cl2O/c1-18(2)8-7-9-19(3)22-12-13-23-21-11-10-20-16-29(6)25(26(33)30(29,31)32)17-28(20,5)24(21)14-15-27(22,23)4/h18-25H,7-17H2,1-6H3/t19-,20+,21-,22+,23-,24-,25+,27+,28-,29+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 495.62 g/mol, XLogP of 9.10, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 99576090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).