(3R,5R,6S,10R,17R)-10-methyl-17-[(2R)-pent-4-en-2-yl]-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-3,6-diol

C23H38O2 — CID 145429366

IUPAC(3R,5R,6S,10R,17R)-10-methyl-17-[(2R)-pent-4-en-2-yl]-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-3,6-diol
SMILESC=CC[C@@H](C)[C@H]1CCC2C3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)C3CCC21
InChIInChI=1S/C23H38O2/c1-4-5-14(2)16-6-7-18-17(16)8-9-20-19(18)13-22(25)21-12-15(24)10-11-23(20,21)3/h4,14-22,24-25H,1,5-13H2,2-3H3/t14-,15-,16-,17?,18?,19?,20?,21+,22+,23-/m1/s1
InChIKeyYJOTZSLZYKHPHO-CADCESQSSA-N
MW346.56 g/mol
LogP4.80
Rot. Bonds3

About (3R,5R,6S,10R,17R)-10-methyl-17-[(2R)-pent-4-en-2-yl]-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-3,6-diol

(3R,5R,6S,10R,17R)-10-methyl-17-[(2R)-pent-4-en-2-yl]-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-3,6-diol (PubChem CID 145429366) has the molecular formula C23H38O2 and a molecular weight of 346.56 g/mol. Its IUPAC name is (3R,5R,6S,10R,17R)-10-methyl-17-[(2R)-pent-4-en-2-yl]-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-3,6-diol.

Molecular Properties

Compound Name(3R,5R,6S,10R,17R)-10-methyl-17-[(2R)-pent-4-en-2-yl]-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-3,6-diol
PubChem CID145429366
Molecular FormulaC23H38O2
Molecular Weight346.56 g/mol
Exact Mass346.29
IUPAC Name(3R,5R,6S,10R,17R)-10-methyl-17-[(2R)-pent-4-en-2-yl]-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-3,6-diol
SMILESC=CC[C@@H](C)[C@H]1CCC2C3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)C3CCC21
InChIInChI=1S/C23H38O2/c1-4-5-14(2)16-6-7-18-17(16)8-9-20-19(18)13-22(25)21-12-15(24)10-11-23(20,21)3/h4,14-22,24-25H,1,5-13H2,2-3H3/t14-,15-,16-,17?,18?,19?,20?,21+,22+,23-/m1/s1
InChIKeyYJOTZSLZYKHPHO-CADCESQSSA-N
XLogP4.80
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.56
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3R,5R,6S,10R,17R)-10-methyl-17-[(2R)-pent-4-en-2-yl]-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-3,6-diol with MolForge

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Related Compounds

17-[(E)-hept-5-en-2-yl]-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-ol
CID 142559581
(3R,6S,9S,14S)-10,13-dimethyl-17-[(2R)-5-methylhex-5-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol
CID 145050975
10,13-dimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol
CID 13083456
3-(3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid
CID 14312276
(3S,6S,8R,9S,10R,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,17-triol
CID 151314110
(3S,5S,6S,10R,13S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,17-triol
CID 59890137
(4R)-4-[(3R,5R,6S,8S,9S,10R,13R,17R)-3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 143500829
4-[(5S,10R)-3-hydroxy-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-N-methylpentanamide
CID 171500098
(4S)-4-[(3R,5S,6R,8S,9S,10R,13R,14S,17R)-3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 11036620
(4R)-4-[(5R,8S,9S,10R,13R,14S,17R)-3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 175255480
4-[(5R,10R,13R)-3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 5318383
(4R)-4-[(3R,5R,6S,8S,9R,10R,13R,14R,17R)-3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 42552774

Frequently Asked Questions

What is the IUPAC name of (3R,5R,6S,10R,17R)-10-methyl-17-[(2R)-pent-4-en-2-yl]-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-3,6-diol?
The IUPAC name of (3R,5R,6S,10R,17R)-10-methyl-17-[(2R)-pent-4-en-2-yl]-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-3,6-diol (CID 145429366) is (3R,5R,6S,10R,17R)-10-methyl-17-[(2R)-pent-4-en-2-yl]-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-3,6-diol.
What is the SMILES notation for (3R,5R,6S,10R,17R)-10-methyl-17-[(2R)-pent-4-en-2-yl]-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-3,6-diol?
The canonical SMILES for (3R,5R,6S,10R,17R)-10-methyl-17-[(2R)-pent-4-en-2-yl]-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-3,6-diol is C=CC[C@@H](C)[C@H]1CCC2C3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)C3CCC21.
What is the InChIKey of (3R,5R,6S,10R,17R)-10-methyl-17-[(2R)-pent-4-en-2-yl]-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-3,6-diol?
The InChIKey is YJOTZSLZYKHPHO-CADCESQSSA-N. The full InChI is InChI=1S/C23H38O2/c1-4-5-14(2)16-6-7-18-17(16)8-9-20-19(18)13-22(25)21-12-15(24)10-11-23(20,21)3/h4,14-22,24-25H,1,5-13H2,2-3H3/t14-,15-,16-,17?,18?,19?,20?,21+,22+,23-/m1/s1.
What are the key properties of (3R,5R,6S,10R,17R)-10-methyl-17-[(2R)-pent-4-en-2-yl]-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-3,6-diol?
(3R,5R,6S,10R,17R)-10-methyl-17-[(2R)-pent-4-en-2-yl]-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-3,6-diol has a molecular weight of 346.56 g/mol, XLogP of 4.80, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R,6S,10R,17R)-10-methyl-17-[(2R)-pent-4-en-2-yl]-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-3,6-diol is sourced from PubChem (CID 145429366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).