(5aS,5bR,7aS,11aS,11bR,13R,13aS)-5b,8,8,11a,13a-pentamethyl-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydrophenanthro[2,1-e][2]benzofuran-13-ol

C25H38O2 — CID 639668

IUPAC(5aS,5bR,7aS,11aS,11bR,13R,13aS)-5b,8,8,11a,13a-pentamethyl-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydrophenanthro[2,1-e][2]benzofuran-13-ol
SMILESCC1(C)CCC[C@]2(C)[C@H]3C[C@@H](O)[C@]4(C)c5cocc5CC[C@H]4[C@]3(C)CC[C@@H]12
InChIInChI=1S/C25H38O2/c1-22(2)10-6-11-23(3)18(22)9-12-24(4)19-8-7-16-14-27-15-17(16)25(19,5)21(26)13-20(23)24/h14-15,18-21,26H,6-13H2,1-5H3/t18-,19-,20+,21+,23-,24-,25+/m0/s1
InChIKeyUDGNYLDZHGKWLT-XTKXXMFCSA-N
MW370.58 g/mol
LogP6.11
Rot. Bonds

About (5aS,5bR,7aS,11aS,11bR,13R,13aS)-5b,8,8,11a,13a-pentamethyl-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydrophenanthro[2,1-e][2]benzofuran-13-ol

(5aS,5bR,7aS,11aS,11bR,13R,13aS)-5b,8,8,11a,13a-pentamethyl-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydrophenanthro[2,1-e][2]benzofuran-13-ol (PubChem CID 639668) has the molecular formula C25H38O2 and a molecular weight of 370.58 g/mol. Its IUPAC name is (5aS,5bR,7aS,11aS,11bR,13R,13aS)-5b,8,8,11a,13a-pentamethyl-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydrophenanthro[2,1-e][2]benzofuran-13-ol.

Molecular Properties

Compound Name(5aS,5bR,7aS,11aS,11bR,13R,13aS)-5b,8,8,11a,13a-pentamethyl-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydrophenanthro[2,1-e][2]benzofuran-13-ol
PubChem CID639668
Molecular FormulaC25H38O2
Molecular Weight370.58 g/mol
Exact Mass370.29
IUPAC Name(5aS,5bR,7aS,11aS,11bR,13R,13aS)-5b,8,8,11a,13a-pentamethyl-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydrophenanthro[2,1-e][2]benzofuran-13-ol
SMILESCC1(C)CCC[C@]2(C)[C@H]3C[C@@H](O)[C@]4(C)c5cocc5CC[C@H]4[C@]3(C)CC[C@@H]12
InChIInChI=1S/C25H38O2/c1-22(2)10-6-11-23(3)18(22)9-12-24(4)19-8-7-16-14-27-15-17(16)25(19,5)21(26)13-20(23)24/h14-15,18-21,26H,6-13H2,1-5H3/t18-,19-,20+,21+,23-,24-,25+/m0/s1
InChIKeyUDGNYLDZHGKWLT-XTKXXMFCSA-N
XLogP6.11
TPSA33.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.58
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (5aS,5bR,7aS,11aS,11bR,13R,13aS)-5b,8,8,11a,13a-pentamethyl-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydrophenanthro[2,1-e][2]benzofuran-13-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5aS,5bR,7aS,11aS,11bR,13R,13aS)-5b,8,8,11a,13a-pentamethyl-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydrophenanthro[2,1-e][2]benzofuran-13-ol?
The IUPAC name of (5aS,5bR,7aS,11aS,11bR,13R,13aS)-5b,8,8,11a,13a-pentamethyl-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydrophenanthro[2,1-e][2]benzofuran-13-ol (CID 639668) is (5aS,5bR,7aS,11aS,11bR,13R,13aS)-5b,8,8,11a,13a-pentamethyl-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydrophenanthro[2,1-e][2]benzofuran-13-ol.
What is the SMILES notation for (5aS,5bR,7aS,11aS,11bR,13R,13aS)-5b,8,8,11a,13a-pentamethyl-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydrophenanthro[2,1-e][2]benzofuran-13-ol?
The canonical SMILES for (5aS,5bR,7aS,11aS,11bR,13R,13aS)-5b,8,8,11a,13a-pentamethyl-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydrophenanthro[2,1-e][2]benzofuran-13-ol is CC1(C)CCC[C@]2(C)[C@H]3C[C@@H](O)[C@]4(C)c5cocc5CC[C@H]4[C@]3(C)CC[C@@H]12.
What is the InChIKey of (5aS,5bR,7aS,11aS,11bR,13R,13aS)-5b,8,8,11a,13a-pentamethyl-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydrophenanthro[2,1-e][2]benzofuran-13-ol?
The InChIKey is UDGNYLDZHGKWLT-XTKXXMFCSA-N. The full InChI is InChI=1S/C25H38O2/c1-22(2)10-6-11-23(3)18(22)9-12-24(4)19-8-7-16-14-27-15-17(16)25(19,5)21(26)13-20(23)24/h14-15,18-21,26H,6-13H2,1-5H3/t18-,19-,20+,21+,23-,24-,25+/m0/s1.
What are the key properties of (5aS,5bR,7aS,11aS,11bR,13R,13aS)-5b,8,8,11a,13a-pentamethyl-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydrophenanthro[2,1-e][2]benzofuran-13-ol?
(5aS,5bR,7aS,11aS,11bR,13R,13aS)-5b,8,8,11a,13a-pentamethyl-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydrophenanthro[2,1-e][2]benzofuran-13-ol has a molecular weight of 370.58 g/mol, XLogP of 6.11, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,5bR,7aS,11aS,11bR,13R,13aS)-5b,8,8,11a,13a-pentamethyl-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydrophenanthro[2,1-e][2]benzofuran-13-ol is sourced from PubChem (CID 639668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).