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

C30H44O8 — CID 162857879

IUPAC(2S,3S,8R,9S,10R,13R,14S,16S,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,12,16,17-octahydro-1H-cyclopenta[a]phenanthrene-11,15-dione
SMILESCC(C)(O)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C(=O)[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)[C@@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C
InChIInChI=1S/C30H44O8/c1-25(2,37)12-11-19(32)30(8,38)22-21(34)24(36)29(7)18-10-9-15-16(13-17(31)23(35)26(15,3)4)28(18,6)20(33)14-27(22,29)5/h9,11-12,16-18,21-23,31,34-35,37-38H,10,13-14H2,1-8H3/b12-11+/t16-,17+,18-,21+,22+,23-,27-,28+,29-,30+/m1/s1
InChIKeyUGRYXCKXFRMPOI-YOEXTLSZSA-N
MW532.67 g/mol
LogP1.90
Rot. Bonds4

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

(2S,3S,8R,9S,10R,13R,14S,16S,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,12,16,17-octahydro-1H-cyclopenta[a]phenanthrene-11,15-dione (PubChem CID 162857879) has the molecular formula C30H44O8 and a molecular weight of 532.67 g/mol. Its IUPAC name is (2S,3S,8R,9S,10R,13R,14S,16S,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,12,16,17-octahydro-1H-cyclopenta[a]phenanthrene-11,15-dione.

Molecular Properties

Compound Name(2S,3S,8R,9S,10R,13R,14S,16S,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,12,16,17-octahydro-1H-cyclopenta[a]phenanthrene-11,15-dione
PubChem CID162857879
Molecular FormulaC30H44O8
Molecular Weight532.67 g/mol
Exact Mass532.30
IUPAC Name(2S,3S,8R,9S,10R,13R,14S,16S,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,12,16,17-octahydro-1H-cyclopenta[a]phenanthrene-11,15-dione
SMILESCC(C)(O)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C(=O)[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)[C@@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C
InChIInChI=1S/C30H44O8/c1-25(2,37)12-11-19(32)30(8,38)22-21(34)24(36)29(7)18-10-9-15-16(13-17(31)23(35)26(15,3)4)28(18,6)20(33)14-27(22,29)5/h9,11-12,16-18,21-23,31,34-35,37-38H,10,13-14H2,1-8H3/b12-11+/t16-,17+,18-,21+,22+,23-,27-,28+,29-,30+/m1/s1
InChIKeyUGRYXCKXFRMPOI-YOEXTLSZSA-N
XLogP1.90
TPSA152.36 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.67
LogP ≤ 51.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,8R,9S,10R,13R,14S,16S,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,12,16,17-octahydro-1H-cyclopenta[a]phenanthrene-11,15-dione?
The IUPAC name of (2S,3S,8R,9S,10R,13R,14S,16S,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,12,16,17-octahydro-1H-cyclopenta[a]phenanthrene-11,15-dione (CID 162857879) is (2S,3S,8R,9S,10R,13R,14S,16S,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,12,16,17-octahydro-1H-cyclopenta[a]phenanthrene-11,15-dione.
What is the SMILES notation for (2S,3S,8R,9S,10R,13R,14S,16S,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,12,16,17-octahydro-1H-cyclopenta[a]phenanthrene-11,15-dione?
The canonical SMILES for (2S,3S,8R,9S,10R,13R,14S,16S,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,12,16,17-octahydro-1H-cyclopenta[a]phenanthrene-11,15-dione is CC(C)(O)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C(=O)[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)[C@@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C.
What is the InChIKey of (2S,3S,8R,9S,10R,13R,14S,16S,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,12,16,17-octahydro-1H-cyclopenta[a]phenanthrene-11,15-dione?
The InChIKey is UGRYXCKXFRMPOI-YOEXTLSZSA-N. The full InChI is InChI=1S/C30H44O8/c1-25(2,37)12-11-19(32)30(8,38)22-21(34)24(36)29(7)18-10-9-15-16(13-17(31)23(35)26(15,3)4)28(18,6)20(33)14-27(22,29)5/h9,11-12,16-18,21-23,31,34-35,37-38H,10,13-14H2,1-8H3/b12-11+/t16-,17+,18-,21+,22+,23-,27-,28+,29-,30+/m1/s1.
What are the key properties of (2S,3S,8R,9S,10R,13R,14S,16S,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,12,16,17-octahydro-1H-cyclopenta[a]phenanthrene-11,15-dione?
(2S,3S,8R,9S,10R,13R,14S,16S,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,12,16,17-octahydro-1H-cyclopenta[a]phenanthrene-11,15-dione has a molecular weight of 532.67 g/mol, XLogP of 1.90, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,8R,9S,10R,13R,14S,16S,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,12,16,17-octahydro-1H-cyclopenta[a]phenanthrene-11,15-dione is sourced from PubChem (CID 162857879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).