(10S,13R,14R)-17-(furan-3-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol

C26H38O2 — CID 57368387

IUPAC(10S,13R,14R)-17-(furan-3-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCC1(C)C(O)CC[C@]2(C)C3=C(CCC12)[C@]1(C)CCC(c2ccoc2)[C@@]1(C)CC3
InChIInChI=1S/C26H38O2/c1-23(2)21-7-6-20-19(24(21,3)12-10-22(23)27)9-14-25(4)18(8-13-26(20,25)5)17-11-15-28-16-17/h11,15-16,18,21-22,27H,6-10,12-14H2,1-5H3/t18?,21?,22?,24-,25-,26+/m1/s1
InChIKeyBAOWTRLWRUVXCW-NJYOSNKWSA-N
MW382.59 g/mol
LogP6.86
Rot. Bonds1

About (10S,13R,14R)-17-(furan-3-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol

(10S,13R,14R)-17-(furan-3-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 57368387) has the molecular formula C26H38O2 and a molecular weight of 382.59 g/mol. Its IUPAC name is (10S,13R,14R)-17-(furan-3-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(10S,13R,14R)-17-(furan-3-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID57368387
Molecular FormulaC26H38O2
Molecular Weight382.59 g/mol
Exact Mass382.29
IUPAC Name(10S,13R,14R)-17-(furan-3-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCC1(C)C(O)CC[C@]2(C)C3=C(CCC12)[C@]1(C)CCC(c2ccoc2)[C@@]1(C)CC3
InChIInChI=1S/C26H38O2/c1-23(2)21-7-6-20-19(24(21,3)12-10-22(23)27)9-14-25(4)18(8-13-26(20,25)5)17-11-15-28-16-17/h11,15-16,18,21-22,27H,6-10,12-14H2,1-5H3/t18?,21?,22?,24-,25-,26+/m1/s1
InChIKeyBAOWTRLWRUVXCW-NJYOSNKWSA-N
XLogP6.86
TPSA33.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.59
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (10S,13R,14R)-17-(furan-3-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol with MolForge

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Related Compounds

(3S,5R,10S,13R,17R)-4,4,10,13,14-pentamethyl-17-propan-2-yl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 3082207
(3S,5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-propan-2-yl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 21155620
(3S,6aS,6bS,8aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,13,14-tetradecahydropicen-3-ol
CID 56928120
(3S,4aR,6aS,6bS,8aR,12aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,13,14-tetradecahydropicen-3-ol
CID 11876210
(3R,4aS,6aS,6bS,8aR,12aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,13,14-tetradecahydropicen-3-ol
CID 7093736
4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,13,14-tetradecahydro-1H-picen-3-ol
CID 15559856
4,4,10,13,14-pentamethyl-17-(6-methylheptan-2-yl)-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 537069
(3S,5R,14R)-4,4,10,13,14-pentamethyl-17-(6-methylheptan-2-yl)-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 6428675
(3S,10S,13R,14R)-4,4,10,13,14-pentamethyl-17-(6-methylheptan-2-yl)-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 6708537
(3R,5R,10R,13R,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 125029616
(3R,5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162901433
(3S,5R,10S,13R,14R,17R)-17-[(2R)-6-iodo-6-methylheptan-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 22209603

Frequently Asked Questions

What is the IUPAC name of (10S,13R,14R)-17-(furan-3-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol?
The IUPAC name of (10S,13R,14R)-17-(furan-3-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 57368387) is (10S,13R,14R)-17-(furan-3-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (10S,13R,14R)-17-(furan-3-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (10S,13R,14R)-17-(furan-3-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol is CC1(C)C(O)CC[C@]2(C)C3=C(CCC12)[C@]1(C)CCC(c2ccoc2)[C@@]1(C)CC3.
What is the InChIKey of (10S,13R,14R)-17-(furan-3-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is BAOWTRLWRUVXCW-NJYOSNKWSA-N. The full InChI is InChI=1S/C26H38O2/c1-23(2)21-7-6-20-19(24(21,3)12-10-22(23)27)9-14-25(4)18(8-13-26(20,25)5)17-11-15-28-16-17/h11,15-16,18,21-22,27H,6-10,12-14H2,1-5H3/t18?,21?,22?,24-,25-,26+/m1/s1.
What are the key properties of (10S,13R,14R)-17-(furan-3-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol?
(10S,13R,14R)-17-(furan-3-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 382.59 g/mol, XLogP of 6.86, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,13R,14R)-17-(furan-3-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 57368387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).