(1R,3S,5aS,5bR,11aS,11bR,13R,13aS,13bS)-3,5b,8,8,11a,13a-hexamethyl-1,3,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[1,2-g][2]benzofuran-1,13-diol

C26H42O3 — CID 10525181

IUPAC(1R,3S,5aS,5bR,11aS,11bR,13R,13aS,13bS)-3,5b,8,8,11a,13a-hexamethyl-1,3,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[1,2-g][2]benzofuran-1,13-diol
SMILESC[C@@H]1O[C@@H](O)[C@H]2C1=CC[C@H]1[C@]3(C)CCC4C(C)(C)CCC[C@]4(C)[C@H]3C[C@@H](O)[C@]21C
InChIInChI=1S/C26H42O3/c1-15-16-8-9-18-25(5)13-10-17-23(2,3)11-7-12-24(17,4)19(25)14-20(27)26(18,6)21(16)22(28)29-15/h8,15,17-22,27-28H,7,9-14H2,1-6H3/t15-,17?,18-,19+,20+,21+,22+,24-,25-,26+/m0/s1
InChIKeyQHFVSFLUJAOZGP-HIODWQIKSA-N
MW402.62 g/mol
LogP5.31
Rot. Bonds

About (1R,3S,5aS,5bR,11aS,11bR,13R,13aS,13bS)-3,5b,8,8,11a,13a-hexamethyl-1,3,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[1,2-g][2]benzofuran-1,13-diol

(1R,3S,5aS,5bR,11aS,11bR,13R,13aS,13bS)-3,5b,8,8,11a,13a-hexamethyl-1,3,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[1,2-g][2]benzofuran-1,13-diol (PubChem CID 10525181) has the molecular formula C26H42O3 and a molecular weight of 402.62 g/mol. Its IUPAC name is (1R,3S,5aS,5bR,11aS,11bR,13R,13aS,13bS)-3,5b,8,8,11a,13a-hexamethyl-1,3,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[1,2-g][2]benzofuran-1,13-diol.

Molecular Properties

Compound Name(1R,3S,5aS,5bR,11aS,11bR,13R,13aS,13bS)-3,5b,8,8,11a,13a-hexamethyl-1,3,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[1,2-g][2]benzofuran-1,13-diol
PubChem CID10525181
Molecular FormulaC26H42O3
Molecular Weight402.62 g/mol
Exact Mass402.31
IUPAC Name(1R,3S,5aS,5bR,11aS,11bR,13R,13aS,13bS)-3,5b,8,8,11a,13a-hexamethyl-1,3,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[1,2-g][2]benzofuran-1,13-diol
SMILESC[C@@H]1O[C@@H](O)[C@H]2C1=CC[C@H]1[C@]3(C)CCC4C(C)(C)CCC[C@]4(C)[C@H]3C[C@@H](O)[C@]21C
InChIInChI=1S/C26H42O3/c1-15-16-8-9-18-25(5)13-10-17-23(2,3)11-7-12-24(17,4)19(25)14-20(27)26(18,6)21(16)22(28)29-15/h8,15,17-22,27-28H,7,9-14H2,1-6H3/t15-,17?,18-,19+,20+,21+,22+,24-,25-,26+/m0/s1
InChIKeyQHFVSFLUJAOZGP-HIODWQIKSA-N
XLogP5.31
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.62
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,3S,5aS,5bR,11aS,11bR,13R,13aS,13bS)-3,5b,8,8,11a,13a-hexamethyl-1,3,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[1,2-g][2]benzofuran-1,13-diol with MolForge

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Related Compounds

(1R,5aS,5bR,7aS,11aS,11bR,13R,13aS,13bR)-1,13-dihydroxy-5b,8,8,11a,13a-pentamethyl-5,5a,6,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[2,1-e][2]benzofuran-3-one
CID 10960421
(1R,4aS,4bR,6aR,10aS,10bR,12S,12aS)-12-hydroxy-4b,7,7,10a,12a-pentamethyl-1,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydrochrysene-1,2-dicarbaldehyde
CID 50987575
(5aS,5bR,7aS,11aS,11bS,13R,13aS,13bR)-13-hydroxy-5b,8,8,11a,13a-pentamethyl-5,5a,6,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[2,1-e][2]benzofuran-3-one
CID 163013496
(13-hydroxy-5b,8,8,11a,13a-pentamethyl-1,3,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[1,2-g][2]benzofuran-1-yl) acetate
CID 163113265
[(1S,5aR,5bS,7aR,11aS,11bR,13S,13aR,13bS)-1-hydroxy-5b,8,8,11a,13a-pentamethyl-3-oxo-5,5a,6,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[2,1-e][2]benzofuran-13-yl] acetate
CID 162983284
2,4a,6b,9,9,12a-hexamethyl-1,2,3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-hexadecahydropicene;ethane
CID 143713714
(4aR,4bS,6S,6aS,7R,10aS,10bS,12aS)-8-acetyl-7-formyl-6-hydroxy-1,1,6a,10b-tetramethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysene-4a-carboxylic acid
CID 23425819
(1S,5R,6S,11R,15R,23S)-1,5,6,7,11,15,19,19,23-nonamethylhexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-7-ene
CID 10743294
[(4aS,4bS,6R,6aR,7S,10aS,10bR,12aS)-7-acetyloxy-8-formyl-1,1,4a,6a,10b-pentamethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysen-6-yl] acetate
CID 162938635
(4aR,6aS,7R,11aR,11bS)-7-hydroxy-4,4,11b-trimethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalene-6a,9-dicarbaldehyde
CID 71767129
(4aR,6aR,7S,11aR,11bR)-7-hydroxy-4,4,11b-trimethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalene-6a,9-dicarbaldehyde
CID 162878858
(6aS,7R,11aR,11bS)-7-hydroxy-4,4,11b-trimethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalene-6a,9-dicarbaldehyde
CID 5317451

Frequently Asked Questions

What is the IUPAC name of (1R,3S,5aS,5bR,11aS,11bR,13R,13aS,13bS)-3,5b,8,8,11a,13a-hexamethyl-1,3,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[1,2-g][2]benzofuran-1,13-diol?
The IUPAC name of (1R,3S,5aS,5bR,11aS,11bR,13R,13aS,13bS)-3,5b,8,8,11a,13a-hexamethyl-1,3,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[1,2-g][2]benzofuran-1,13-diol (CID 10525181) is (1R,3S,5aS,5bR,11aS,11bR,13R,13aS,13bS)-3,5b,8,8,11a,13a-hexamethyl-1,3,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[1,2-g][2]benzofuran-1,13-diol.
What is the SMILES notation for (1R,3S,5aS,5bR,11aS,11bR,13R,13aS,13bS)-3,5b,8,8,11a,13a-hexamethyl-1,3,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[1,2-g][2]benzofuran-1,13-diol?
The canonical SMILES for (1R,3S,5aS,5bR,11aS,11bR,13R,13aS,13bS)-3,5b,8,8,11a,13a-hexamethyl-1,3,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[1,2-g][2]benzofuran-1,13-diol is C[C@@H]1O[C@@H](O)[C@H]2C1=CC[C@H]1[C@]3(C)CCC4C(C)(C)CCC[C@]4(C)[C@H]3C[C@@H](O)[C@]21C.
What is the InChIKey of (1R,3S,5aS,5bR,11aS,11bR,13R,13aS,13bS)-3,5b,8,8,11a,13a-hexamethyl-1,3,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[1,2-g][2]benzofuran-1,13-diol?
The InChIKey is QHFVSFLUJAOZGP-HIODWQIKSA-N. The full InChI is InChI=1S/C26H42O3/c1-15-16-8-9-18-25(5)13-10-17-23(2,3)11-7-12-24(17,4)19(25)14-20(27)26(18,6)21(16)22(28)29-15/h8,15,17-22,27-28H,7,9-14H2,1-6H3/t15-,17?,18-,19+,20+,21+,22+,24-,25-,26+/m0/s1.
What are the key properties of (1R,3S,5aS,5bR,11aS,11bR,13R,13aS,13bS)-3,5b,8,8,11a,13a-hexamethyl-1,3,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[1,2-g][2]benzofuran-1,13-diol?
(1R,3S,5aS,5bR,11aS,11bR,13R,13aS,13bS)-3,5b,8,8,11a,13a-hexamethyl-1,3,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[1,2-g][2]benzofuran-1,13-diol has a molecular weight of 402.62 g/mol, XLogP of 5.31, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5aS,5bR,11aS,11bR,13R,13aS,13bS)-3,5b,8,8,11a,13a-hexamethyl-1,3,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[1,2-g][2]benzofuran-1,13-diol is sourced from PubChem (CID 10525181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).