(4aS,4bS,6aS,10aS,10bS)-4a,6a-dimethyl-7-pentoxy-4,4b,5,6,7,10,10a,10b,11,12-decahydro-3H-chrysen-2-one

C25H38O2 — CID 12783257

IUPAC(4aS,4bS,6aS,10aS,10bS)-4a,6a-dimethyl-7-pentoxy-4,4b,5,6,7,10,10a,10b,11,12-decahydro-3H-chrysen-2-one
SMILESCCCCCOC1C=CC[C@H]2[C@H]3CCC4=CC(=O)CC[C@@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C25H38O2/c1-4-5-6-16-27-23-9-7-8-21-20-11-10-18-17-19(26)12-14-24(18,2)22(20)13-15-25(21,23)3/h7,9,17,20-23H,4-6,8,10-16H2,1-3H3/t20-,21+,22+,23?,24-,25+/m1/s1
InChIKeyNUCGLWVWZABNHA-GHONCLJSSA-N
MW370.58 g/mol
LogP6.26
Rot. Bonds5

About (4aS,4bS,6aS,10aS,10bS)-4a,6a-dimethyl-7-pentoxy-4,4b,5,6,7,10,10a,10b,11,12-decahydro-3H-chrysen-2-one

(4aS,4bS,6aS,10aS,10bS)-4a,6a-dimethyl-7-pentoxy-4,4b,5,6,7,10,10a,10b,11,12-decahydro-3H-chrysen-2-one (PubChem CID 12783257) has the molecular formula C25H38O2 and a molecular weight of 370.58 g/mol. Its IUPAC name is (4aS,4bS,6aS,10aS,10bS)-4a,6a-dimethyl-7-pentoxy-4,4b,5,6,7,10,10a,10b,11,12-decahydro-3H-chrysen-2-one.

Molecular Properties

Compound Name(4aS,4bS,6aS,10aS,10bS)-4a,6a-dimethyl-7-pentoxy-4,4b,5,6,7,10,10a,10b,11,12-decahydro-3H-chrysen-2-one
PubChem CID12783257
Molecular FormulaC25H38O2
Molecular Weight370.58 g/mol
Exact Mass370.29
IUPAC Name(4aS,4bS,6aS,10aS,10bS)-4a,6a-dimethyl-7-pentoxy-4,4b,5,6,7,10,10a,10b,11,12-decahydro-3H-chrysen-2-one
SMILESCCCCCOC1C=CC[C@H]2[C@H]3CCC4=CC(=O)CC[C@@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C25H38O2/c1-4-5-6-16-27-23-9-7-8-21-20-11-10-18-17-19(26)12-14-24(18,2)22(20)13-15-25(21,23)3/h7,9,17,20-23H,4-6,8,10-16H2,1-3H3/t20-,21+,22+,23?,24-,25+/m1/s1
InChIKeyNUCGLWVWZABNHA-GHONCLJSSA-N
XLogP6.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.58
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4aS,4bS,6aS,10aS,10bS)-4a,6a-dimethyl-7-pentoxy-4,4b,5,6,7,10,10a,10b,11,12-decahydro-3H-chrysen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,4bS,6aS,10aS,10bS)-4a,6a-dimethyl-7-pentoxy-4,4b,5,6,7,10,10a,10b,11,12-decahydro-3H-chrysen-2-one?
The IUPAC name of (4aS,4bS,6aS,10aS,10bS)-4a,6a-dimethyl-7-pentoxy-4,4b,5,6,7,10,10a,10b,11,12-decahydro-3H-chrysen-2-one (CID 12783257) is (4aS,4bS,6aS,10aS,10bS)-4a,6a-dimethyl-7-pentoxy-4,4b,5,6,7,10,10a,10b,11,12-decahydro-3H-chrysen-2-one.
What is the SMILES notation for (4aS,4bS,6aS,10aS,10bS)-4a,6a-dimethyl-7-pentoxy-4,4b,5,6,7,10,10a,10b,11,12-decahydro-3H-chrysen-2-one?
The canonical SMILES for (4aS,4bS,6aS,10aS,10bS)-4a,6a-dimethyl-7-pentoxy-4,4b,5,6,7,10,10a,10b,11,12-decahydro-3H-chrysen-2-one is CCCCCOC1C=CC[C@H]2[C@H]3CCC4=CC(=O)CC[C@@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (4aS,4bS,6aS,10aS,10bS)-4a,6a-dimethyl-7-pentoxy-4,4b,5,6,7,10,10a,10b,11,12-decahydro-3H-chrysen-2-one?
The InChIKey is NUCGLWVWZABNHA-GHONCLJSSA-N. The full InChI is InChI=1S/C25H38O2/c1-4-5-6-16-27-23-9-7-8-21-20-11-10-18-17-19(26)12-14-24(18,2)22(20)13-15-25(21,23)3/h7,9,17,20-23H,4-6,8,10-16H2,1-3H3/t20-,21+,22+,23?,24-,25+/m1/s1.
What are the key properties of (4aS,4bS,6aS,10aS,10bS)-4a,6a-dimethyl-7-pentoxy-4,4b,5,6,7,10,10a,10b,11,12-decahydro-3H-chrysen-2-one?
(4aS,4bS,6aS,10aS,10bS)-4a,6a-dimethyl-7-pentoxy-4,4b,5,6,7,10,10a,10b,11,12-decahydro-3H-chrysen-2-one has a molecular weight of 370.58 g/mol, XLogP of 6.26, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,4bS,6aS,10aS,10bS)-4a,6a-dimethyl-7-pentoxy-4,4b,5,6,7,10,10a,10b,11,12-decahydro-3H-chrysen-2-one is sourced from PubChem (CID 12783257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).