(10S,13R)-4,4,13,14-tetramethyl-17-(6-methylhept-5-en-2-yl)-1,2,3,5,6,7,10,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

C29H48O — CID 146675237

IUPAC(10S,13R)-4,4,13,14-tetramethyl-17-(6-methylhept-5-en-2-yl)-1,2,3,5,6,7,10,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
SMILESCC(C)=CCCC(C)C1CCC2(C)C3=C(CC[C@]12C)[C@H]1CCC(O)C(C)(C)C1CC3
InChIInChI=1S/C29H48O/c1-19(2)9-8-10-20(3)23-16-18-29(7)25-13-12-24-21(11-14-26(30)27(24,4)5)22(25)15-17-28(23,29)6/h9,20-21,23-24,26,30H,8,10-18H2,1-7H3/t20?,21-,23?,24?,26?,28-,29?/m1/s1
InChIKeySJTFMDGEHLNPCA-CWSPUCTHSA-N
MW412.70 g/mol
LogP8.09
Rot. Bonds4

About (10S,13R)-4,4,13,14-tetramethyl-17-(6-methylhept-5-en-2-yl)-1,2,3,5,6,7,10,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

(10S,13R)-4,4,13,14-tetramethyl-17-(6-methylhept-5-en-2-yl)-1,2,3,5,6,7,10,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 146675237) has the molecular formula C29H48O and a molecular weight of 412.70 g/mol. Its IUPAC name is (10S,13R)-4,4,13,14-tetramethyl-17-(6-methylhept-5-en-2-yl)-1,2,3,5,6,7,10,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(10S,13R)-4,4,13,14-tetramethyl-17-(6-methylhept-5-en-2-yl)-1,2,3,5,6,7,10,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
PubChem CID146675237
Molecular FormulaC29H48O
Molecular Weight412.70 g/mol
Exact Mass412.37
IUPAC Name(10S,13R)-4,4,13,14-tetramethyl-17-(6-methylhept-5-en-2-yl)-1,2,3,5,6,7,10,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
SMILESCC(C)=CCCC(C)C1CCC2(C)C3=C(CC[C@]12C)[C@H]1CCC(O)C(C)(C)C1CC3
InChIInChI=1S/C29H48O/c1-19(2)9-8-10-20(3)23-16-18-29(7)25-13-12-24-21(11-14-26(30)27(24,4)5)22(25)15-17-28(23,29)6/h9,20-21,23-24,26,30H,8,10-18H2,1-7H3/t20?,21-,23?,24?,26?,28-,29?/m1/s1
InChIKeySJTFMDGEHLNPCA-CWSPUCTHSA-N
XLogP8.09
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.70
LogP ≤ 58.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (10S,13R)-4,4,13,14-tetramethyl-17-(6-methylhept-5-en-2-yl)-1,2,3,5,6,7,10,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol with MolForge

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Related Compounds

(3R,5R,10R,13R,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2S)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 124903226
(14R)-4,4,10,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 71196171
(10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 66605770
CID 158932675
CID 158932675
(3S,10S,11S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-diol
CID 90734055
(10S,13S,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
CID 22814805
(3R,5R,10S,13S,14S,17S)-17-[(Z,2S)-7-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 10411111
(10S,13S,14R,17R)-3-bromo-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
CID 22849762
(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-17-[(2S)-6-methylhept-5-en-2-yl]-1,2,3,5,6,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one
CID 162852138
(3S,5S,10S,13S,14S,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,3,5,6,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one
CID 162852140
(E,6R)-6-[(3S,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
CID 5317502
(Z)-6-(3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoic acid
CID 131752823

Frequently Asked Questions

What is the IUPAC name of (10S,13R)-4,4,13,14-tetramethyl-17-(6-methylhept-5-en-2-yl)-1,2,3,5,6,7,10,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?
The IUPAC name of (10S,13R)-4,4,13,14-tetramethyl-17-(6-methylhept-5-en-2-yl)-1,2,3,5,6,7,10,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol (CID 146675237) is (10S,13R)-4,4,13,14-tetramethyl-17-(6-methylhept-5-en-2-yl)-1,2,3,5,6,7,10,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (10S,13R)-4,4,13,14-tetramethyl-17-(6-methylhept-5-en-2-yl)-1,2,3,5,6,7,10,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (10S,13R)-4,4,13,14-tetramethyl-17-(6-methylhept-5-en-2-yl)-1,2,3,5,6,7,10,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol is CC(C)=CCCC(C)C1CCC2(C)C3=C(CC[C@]12C)[C@H]1CCC(O)C(C)(C)C1CC3.
What is the InChIKey of (10S,13R)-4,4,13,14-tetramethyl-17-(6-methylhept-5-en-2-yl)-1,2,3,5,6,7,10,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?
The InChIKey is SJTFMDGEHLNPCA-CWSPUCTHSA-N. The full InChI is InChI=1S/C29H48O/c1-19(2)9-8-10-20(3)23-16-18-29(7)25-13-12-24-21(11-14-26(30)27(24,4)5)22(25)15-17-28(23,29)6/h9,20-21,23-24,26,30H,8,10-18H2,1-7H3/t20?,21-,23?,24?,26?,28-,29?/m1/s1.
What are the key properties of (10S,13R)-4,4,13,14-tetramethyl-17-(6-methylhept-5-en-2-yl)-1,2,3,5,6,7,10,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?
(10S,13R)-4,4,13,14-tetramethyl-17-(6-methylhept-5-en-2-yl)-1,2,3,5,6,7,10,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 412.70 g/mol, XLogP of 8.09, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,13R)-4,4,13,14-tetramethyl-17-(6-methylhept-5-en-2-yl)-1,2,3,5,6,7,10,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 146675237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).