(3S,8S,9S,10R,13R,14S,17R)-3-hexadecoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene

C43H78O — CID 3080725

IUPAC(3S,8S,9S,10R,13R,14S,17R)-3-hexadecoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
SMILESCCCCCCCCCCCCCCCCO[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C43H78O/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-32-44-37-28-30-42(5)36(33-37)24-25-38-40-27-26-39(35(4)23-21-22-34(2)3)43(40,6)31-29-41(38)42/h24,34-35,37-41H,7-23,25-33H2,1-6H3/t35-,37+,38+,39-,40+,41+,42+,43-/m1/s1
InChIKeyUYLSRAUTYHWBOU-OMBIIZNESA-N
MW611.10 g/mol
LogP13.89
Rot. Bonds21

About (3S,8S,9S,10R,13R,14S,17R)-3-hexadecoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene

(3S,8S,9S,10R,13R,14S,17R)-3-hexadecoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene (PubChem CID 3080725) has the molecular formula C43H78O and a molecular weight of 611.10 g/mol. Its IUPAC name is (3S,8S,9S,10R,13R,14S,17R)-3-hexadecoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene.

Molecular Properties

Compound Name(3S,8S,9S,10R,13R,14S,17R)-3-hexadecoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
PubChem CID3080725
Molecular FormulaC43H78O
Molecular Weight611.10 g/mol
Exact Mass610.61
IUPAC Name(3S,8S,9S,10R,13R,14S,17R)-3-hexadecoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
SMILESCCCCCCCCCCCCCCCCO[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C43H78O/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-32-44-37-28-30-42(5)36(33-37)24-25-38-40-27-26-39(35(4)23-21-22-34(2)3)43(40,6)31-29-41(38)42/h24,34-35,37-41H,7-23,25-33H2,1-6H3/t35-,37+,38+,39-,40+,41+,42+,43-/m1/s1
InChIKeyUYLSRAUTYHWBOU-OMBIIZNESA-N
XLogP13.89
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds21
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.10
LogP ≤ 513.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,8S,9S,10R,13R,14S,17R)-3-hexadecoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?
The IUPAC name of (3S,8S,9S,10R,13R,14S,17R)-3-hexadecoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene (CID 3080725) is (3S,8S,9S,10R,13R,14S,17R)-3-hexadecoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene.
What is the SMILES notation for (3S,8S,9S,10R,13R,14S,17R)-3-hexadecoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?
The canonical SMILES for (3S,8S,9S,10R,13R,14S,17R)-3-hexadecoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene is CCCCCCCCCCCCCCCCO[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1.
What is the InChIKey of (3S,8S,9S,10R,13R,14S,17R)-3-hexadecoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?
The InChIKey is UYLSRAUTYHWBOU-OMBIIZNESA-N. The full InChI is InChI=1S/C43H78O/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-32-44-37-28-30-42(5)36(33-37)24-25-38-40-27-26-39(35(4)23-21-22-34(2)3)43(40,6)31-29-41(38)42/h24,34-35,37-41H,7-23,25-33H2,1-6H3/t35-,37+,38+,39-,40+,41+,42+,43-/m1/s1.
What are the key properties of (3S,8S,9S,10R,13R,14S,17R)-3-hexadecoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?
(3S,8S,9S,10R,13R,14S,17R)-3-hexadecoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene has a molecular weight of 611.10 g/mol, XLogP of 13.89, 21 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8S,9S,10R,13R,14S,17R)-3-hexadecoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 3080725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).