(2S,8S,9R,10R,13R,14S,17S)-2-hydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,9,13,14-pentamethyl-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione

C30H46O4 — CID 127033948

IUPAC(2S,8S,9R,10R,13R,14S,17S)-2-hydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,9,13,14-pentamethyl-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
SMILESCC(C)=CCC[C@](C)(O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C
InChIInChI=1S/C30H46O4/c1-18(2)10-9-14-29(7,34)22-13-15-27(5)23-12-11-19-20(16-21(31)25(33)26(19,3)4)30(23,8)24(32)17-28(22,27)6/h10-11,20-23,31,34H,9,12-17H2,1-8H3/t20-,21+,22+,23+,27+,28-,29+,30+/m1/s1
InChIKeyDARKMVCHZDFBML-KXYYXTSXSA-N
MW470.69 g/mol
LogP5.81
Rot. Bonds4

About (2S,8S,9R,10R,13R,14S,17S)-2-hydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,9,13,14-pentamethyl-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione

(2S,8S,9R,10R,13R,14S,17S)-2-hydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,9,13,14-pentamethyl-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione (PubChem CID 127033948) has the molecular formula C30H46O4 and a molecular weight of 470.69 g/mol. Its IUPAC name is (2S,8S,9R,10R,13R,14S,17S)-2-hydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,9,13,14-pentamethyl-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione.

Molecular Properties

Compound Name(2S,8S,9R,10R,13R,14S,17S)-2-hydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,9,13,14-pentamethyl-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
PubChem CID127033948
Molecular FormulaC30H46O4
Molecular Weight470.69 g/mol
Exact Mass470.34
IUPAC Name(2S,8S,9R,10R,13R,14S,17S)-2-hydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,9,13,14-pentamethyl-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
SMILESCC(C)=CCC[C@](C)(O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C
InChIInChI=1S/C30H46O4/c1-18(2)10-9-14-29(7,34)22-13-15-27(5)23-12-11-19-20(16-21(31)25(33)26(19,3)4)30(23,8)24(32)17-28(22,27)6/h10-11,20-23,31,34H,9,12-17H2,1-8H3/t20-,21+,22+,23+,27+,28-,29+,30+/m1/s1
InChIKeyDARKMVCHZDFBML-KXYYXTSXSA-N
XLogP5.81
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.69
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S,8S,9R,10R,13R,14S,17S)-2-hydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,9,13,14-pentamethyl-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,8S,9R,10R,13R,14S,17S)-2-hydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,9,13,14-pentamethyl-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione?
The IUPAC name of (2S,8S,9R,10R,13R,14S,17S)-2-hydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,9,13,14-pentamethyl-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione (CID 127033948) is (2S,8S,9R,10R,13R,14S,17S)-2-hydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,9,13,14-pentamethyl-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione.
What is the SMILES notation for (2S,8S,9R,10R,13R,14S,17S)-2-hydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,9,13,14-pentamethyl-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione?
The canonical SMILES for (2S,8S,9R,10R,13R,14S,17S)-2-hydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,9,13,14-pentamethyl-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione is CC(C)=CCC[C@](C)(O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C.
What is the InChIKey of (2S,8S,9R,10R,13R,14S,17S)-2-hydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,9,13,14-pentamethyl-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione?
The InChIKey is DARKMVCHZDFBML-KXYYXTSXSA-N. The full InChI is InChI=1S/C30H46O4/c1-18(2)10-9-14-29(7,34)22-13-15-27(5)23-12-11-19-20(16-21(31)25(33)26(19,3)4)30(23,8)24(32)17-28(22,27)6/h10-11,20-23,31,34H,9,12-17H2,1-8H3/t20-,21+,22+,23+,27+,28-,29+,30+/m1/s1.
What are the key properties of (2S,8S,9R,10R,13R,14S,17S)-2-hydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,9,13,14-pentamethyl-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione?
(2S,8S,9R,10R,13R,14S,17S)-2-hydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,9,13,14-pentamethyl-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione has a molecular weight of 470.69 g/mol, XLogP of 5.81, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,8S,9R,10R,13R,14S,17S)-2-hydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,9,13,14-pentamethyl-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione is sourced from PubChem (CID 127033948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).