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

C29H48O — CID 134932603

IUPAC(3S,10R,13R,17R)-3-ethenoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
SMILESC=CO[C@@H]1C=C2CCC3C(CC[C@@]4(C)C3CC[C@@H]4[C@H](C)CCCC(C)C)[C@@]2(C)CC1
InChIInChI=1S/C29H48O/c1-7-30-23-15-17-28(5)22(19-23)11-12-24-26-14-13-25(21(4)10-8-9-20(2)3)29(26,6)18-16-27(24)28/h7,19-21,23-27H,1,8-18H2,2-6H3/t21-,23+,24?,25-,26?,27?,28+,29-/m1/s1
InChIKeyQRKFSDNRAIVHSI-BCXXRTHPSA-N
MW412.70 g/mol
LogP8.56
Rot. Bonds7

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

(3S,10R,13R,17R)-3-ethenoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene (PubChem CID 134932603) has the molecular formula C29H48O and a molecular weight of 412.70 g/mol. Its IUPAC name is (3S,10R,13R,17R)-3-ethenoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene.

Molecular Properties

Compound Name(3S,10R,13R,17R)-3-ethenoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
PubChem CID134932603
Molecular FormulaC29H48O
Molecular Weight412.70 g/mol
Exact Mass412.37
IUPAC Name(3S,10R,13R,17R)-3-ethenoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
SMILESC=CO[C@@H]1C=C2CCC3C(CC[C@@]4(C)C3CC[C@@H]4[C@H](C)CCCC(C)C)[C@@]2(C)CC1
InChIInChI=1S/C29H48O/c1-7-30-23-15-17-28(5)22(19-23)11-12-24-26-14-13-25(21(4)10-8-9-20(2)3)29(26,6)18-16-27(24)28/h7,19-21,23-27H,1,8-18H2,2-6H3/t21-,23+,24?,25-,26?,27?,28+,29-/m1/s1
InChIKeyQRKFSDNRAIVHSI-BCXXRTHPSA-N
XLogP8.56
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.70
LogP ≤ 58.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of (3S,10R,13R,17R)-3-ethenoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?
The IUPAC name of (3S,10R,13R,17R)-3-ethenoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene (CID 134932603) is (3S,10R,13R,17R)-3-ethenoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene.
What is the SMILES notation for (3S,10R,13R,17R)-3-ethenoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?
The canonical SMILES for (3S,10R,13R,17R)-3-ethenoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene is C=CO[C@@H]1C=C2CCC3C(CC[C@@]4(C)C3CC[C@@H]4[C@H](C)CCCC(C)C)[C@@]2(C)CC1.
What is the InChIKey of (3S,10R,13R,17R)-3-ethenoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?
The InChIKey is QRKFSDNRAIVHSI-BCXXRTHPSA-N. The full InChI is InChI=1S/C29H48O/c1-7-30-23-15-17-28(5)22(19-23)11-12-24-26-14-13-25(21(4)10-8-9-20(2)3)29(26,6)18-16-27(24)28/h7,19-21,23-27H,1,8-18H2,2-6H3/t21-,23+,24?,25-,26?,27?,28+,29-/m1/s1.
What are the key properties of (3S,10R,13R,17R)-3-ethenoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?
(3S,10R,13R,17R)-3-ethenoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene has a molecular weight of 412.70 g/mol, XLogP of 8.56, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,10R,13R,17R)-3-ethenoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 134932603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).