(1S,2S,4aR,4bS,8aS,10aR)-2,4b,8,8,10a-pentamethyl-1-(3-methylpentyl)-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-ol

C25H46O — CID 14564449

IUPAC(1S,2S,4aR,4bS,8aS,10aR)-2,4b,8,8,10a-pentamethyl-1-(3-methylpentyl)-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-ol
SMILESCCC(C)CC[C@H]1[C@]2(C)CC[C@H]3C(C)(C)CCC[C@]3(C)[C@H]2CC[C@]1(C)O
InChIInChI=1S/C25H46O/c1-8-18(2)10-11-21-24(6)16-12-19-22(3,4)14-9-15-23(19,5)20(24)13-17-25(21,7)26/h18-21,26H,8-17H2,1-7H3/t18?,19-,20+,21-,23-,24+,25-/m0/s1
InChIKeyONLUNXPEZUYRTH-NYQIZBCBSA-N
MW362.64 g/mol
LogP7.22
Rot. Bonds4

About (1S,2S,4aR,4bS,8aS,10aR)-2,4b,8,8,10a-pentamethyl-1-(3-methylpentyl)-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-ol

(1S,2S,4aR,4bS,8aS,10aR)-2,4b,8,8,10a-pentamethyl-1-(3-methylpentyl)-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-ol (PubChem CID 14564449) has the molecular formula C25H46O and a molecular weight of 362.64 g/mol. Its IUPAC name is (1S,2S,4aR,4bS,8aS,10aR)-2,4b,8,8,10a-pentamethyl-1-(3-methylpentyl)-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-ol.

Molecular Properties

Compound Name(1S,2S,4aR,4bS,8aS,10aR)-2,4b,8,8,10a-pentamethyl-1-(3-methylpentyl)-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-ol
PubChem CID14564449
Molecular FormulaC25H46O
Molecular Weight362.64 g/mol
Exact Mass362.35
IUPAC Name(1S,2S,4aR,4bS,8aS,10aR)-2,4b,8,8,10a-pentamethyl-1-(3-methylpentyl)-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-ol
SMILESCCC(C)CC[C@H]1[C@]2(C)CC[C@H]3C(C)(C)CCC[C@]3(C)[C@H]2CC[C@]1(C)O
InChIInChI=1S/C25H46O/c1-8-18(2)10-11-21-24(6)16-12-19-22(3,4)14-9-15-23(19,5)20(24)13-17-25(21,7)26/h18-21,26H,8-17H2,1-7H3/t18?,19-,20+,21-,23-,24+,25-/m0/s1
InChIKeyONLUNXPEZUYRTH-NYQIZBCBSA-N
XLogP7.22
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.64
LogP ≤ 57.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (1S,2S,4aR,4bS,8aS,10aR)-2,4b,8,8,10a-pentamethyl-1-(3-methylpentyl)-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4aR,4bS,8aS,10aR)-2,4b,8,8,10a-pentamethyl-1-(3-methylpentyl)-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-ol?
The IUPAC name of (1S,2S,4aR,4bS,8aS,10aR)-2,4b,8,8,10a-pentamethyl-1-(3-methylpentyl)-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-ol (CID 14564449) is (1S,2S,4aR,4bS,8aS,10aR)-2,4b,8,8,10a-pentamethyl-1-(3-methylpentyl)-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-ol.
What is the SMILES notation for (1S,2S,4aR,4bS,8aS,10aR)-2,4b,8,8,10a-pentamethyl-1-(3-methylpentyl)-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-ol?
The canonical SMILES for (1S,2S,4aR,4bS,8aS,10aR)-2,4b,8,8,10a-pentamethyl-1-(3-methylpentyl)-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-ol is CCC(C)CC[C@H]1[C@]2(C)CC[C@H]3C(C)(C)CCC[C@]3(C)[C@H]2CC[C@]1(C)O.
What is the InChIKey of (1S,2S,4aR,4bS,8aS,10aR)-2,4b,8,8,10a-pentamethyl-1-(3-methylpentyl)-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-ol?
The InChIKey is ONLUNXPEZUYRTH-NYQIZBCBSA-N. The full InChI is InChI=1S/C25H46O/c1-8-18(2)10-11-21-24(6)16-12-19-22(3,4)14-9-15-23(19,5)20(24)13-17-25(21,7)26/h18-21,26H,8-17H2,1-7H3/t18?,19-,20+,21-,23-,24+,25-/m0/s1.
What are the key properties of (1S,2S,4aR,4bS,8aS,10aR)-2,4b,8,8,10a-pentamethyl-1-(3-methylpentyl)-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-ol?
(1S,2S,4aR,4bS,8aS,10aR)-2,4b,8,8,10a-pentamethyl-1-(3-methylpentyl)-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-ol has a molecular weight of 362.64 g/mol, XLogP of 7.22, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4aR,4bS,8aS,10aR)-2,4b,8,8,10a-pentamethyl-1-(3-methylpentyl)-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-ol is sourced from PubChem (CID 14564449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).