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

C30H46O3 — CID 146684310

IUPAC(5R,8R,10S,13R,14R,17R)-8-hydroxy-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,5,6,7,15,16,17-octahydrocyclopenta[a]phenanthrene-3,12-dione
SMILESCC(C)=CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@]3(O)CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC(=O)[C@]12C
InChIInChI=1S/C30H46O3/c1-19(2)10-9-11-20(3)21-12-16-28(7)29(21,8)25(32)18-23-27(6)15-14-24(31)26(4,5)22(27)13-17-30(23,28)33/h10,18,20-22,33H,9,11-17H2,1-8H3/t20-,21-,22+,27+,28-,29+,30+/m1/s1
InChIKeyJIXHFAPZVZWJCW-KEELAESXSA-N
MW454.70 g/mol
LogP6.84
Rot. Bonds4

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

(5R,8R,10S,13R,14R,17R)-8-hydroxy-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,5,6,7,15,16,17-octahydrocyclopenta[a]phenanthrene-3,12-dione (PubChem CID 146684310) has the molecular formula C30H46O3 and a molecular weight of 454.70 g/mol. Its IUPAC name is (5R,8R,10S,13R,14R,17R)-8-hydroxy-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,5,6,7,15,16,17-octahydrocyclopenta[a]phenanthrene-3,12-dione.

Molecular Properties

Compound Name(5R,8R,10S,13R,14R,17R)-8-hydroxy-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,5,6,7,15,16,17-octahydrocyclopenta[a]phenanthrene-3,12-dione
PubChem CID146684310
Molecular FormulaC30H46O3
Molecular Weight454.70 g/mol
Exact Mass454.34
IUPAC Name(5R,8R,10S,13R,14R,17R)-8-hydroxy-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,5,6,7,15,16,17-octahydrocyclopenta[a]phenanthrene-3,12-dione
SMILESCC(C)=CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@]3(O)CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC(=O)[C@]12C
InChIInChI=1S/C30H46O3/c1-19(2)10-9-11-20(3)21-12-16-28(7)29(21,8)25(32)18-23-27(6)15-14-24(31)26(4,5)22(27)13-17-30(23,28)33/h10,18,20-22,33H,9,11-17H2,1-8H3/t20-,21-,22+,27+,28-,29+,30+/m1/s1
InChIKeyJIXHFAPZVZWJCW-KEELAESXSA-N
XLogP6.84
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.70
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

10-hydroxy-4,4,6b,10,11b-pentamethyl-9-(6-methylhept-5-en-2-yl)-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[a]fluorene-3,11-dione
CID 163034022
(1S,3R,8R,11S,12S,15R,16S)-7,7,12,16-tetramethyl-15-[(2R)-6-methylhept-5-en-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one
CID 163000437
(Z,6R)-6-[(6bR,9R,10S,10aR,11bS)-10-hydroxy-4,4,6b,10,11b-pentamethyl-3-oxo-1,2,4a,5,6,7,8,9,10a,11-decahydrobenzo[a]fluoren-9-yl]-2-methylhept-2-enoic acid
CID 172883435
(Z)-6-[(10S,11bS)-10-hydroxy-4,4,6b,10,11b-pentamethyl-3-oxo-1,2,4a,5,6,7,8,9,10a,11-decahydrobenzo[a]fluoren-9-yl]-2-methylhept-2-enoic acid
CID 5320096
(Z,6R)-6-[(4aS,6bR,9R,10S,10aR,11bS)-10-hydroxy-4,4,6b,10,11b-pentamethyl-3-oxo-1,2,4a,5,6,7,8,9,10a,11-decahydrobenzo[a]fluoren-9-yl]-2-methylhept-2-enoic acid
CID 163015673
(Z,6S)-2-methyl-6-[(5R,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enal
CID 10410903
(Z)-2-methyl-6-[(13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enal
CID 126738256
(6S)-6-[(5R,10S,13R,14R,15S,17R)-15-hydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
CID 162935468
(5R,10S,13R,14R,15R,17R)-15-hydroxy-17-[(2R)-7-hydroxy-6-(hydroxymethyl)hept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
CID 122182459
(5R,10S,13R,14R,15S,17R)-15-hydroxy-17-[(Z,2R)-7-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
CID 44559675
(2R)-6-methyl-2-[(5R,10S,13S,14S,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-5-enoic acid
CID 163194605
(4aS,8R,10aR)-8-hydroxy-1,1,4a,8a-tetramethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one
CID 70672762

Frequently Asked Questions

What is the IUPAC name of (5R,8R,10S,13R,14R,17R)-8-hydroxy-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,5,6,7,15,16,17-octahydrocyclopenta[a]phenanthrene-3,12-dione?
The IUPAC name of (5R,8R,10S,13R,14R,17R)-8-hydroxy-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,5,6,7,15,16,17-octahydrocyclopenta[a]phenanthrene-3,12-dione (CID 146684310) is (5R,8R,10S,13R,14R,17R)-8-hydroxy-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,5,6,7,15,16,17-octahydrocyclopenta[a]phenanthrene-3,12-dione.
What is the SMILES notation for (5R,8R,10S,13R,14R,17R)-8-hydroxy-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,5,6,7,15,16,17-octahydrocyclopenta[a]phenanthrene-3,12-dione?
The canonical SMILES for (5R,8R,10S,13R,14R,17R)-8-hydroxy-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,5,6,7,15,16,17-octahydrocyclopenta[a]phenanthrene-3,12-dione is CC(C)=CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@]3(O)CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC(=O)[C@]12C.
What is the InChIKey of (5R,8R,10S,13R,14R,17R)-8-hydroxy-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,5,6,7,15,16,17-octahydrocyclopenta[a]phenanthrene-3,12-dione?
The InChIKey is JIXHFAPZVZWJCW-KEELAESXSA-N. The full InChI is InChI=1S/C30H46O3/c1-19(2)10-9-11-20(3)21-12-16-28(7)29(21,8)25(32)18-23-27(6)15-14-24(31)26(4,5)22(27)13-17-30(23,28)33/h10,18,20-22,33H,9,11-17H2,1-8H3/t20-,21-,22+,27+,28-,29+,30+/m1/s1.
What are the key properties of (5R,8R,10S,13R,14R,17R)-8-hydroxy-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,5,6,7,15,16,17-octahydrocyclopenta[a]phenanthrene-3,12-dione?
(5R,8R,10S,13R,14R,17R)-8-hydroxy-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,5,6,7,15,16,17-octahydrocyclopenta[a]phenanthrene-3,12-dione has a molecular weight of 454.70 g/mol, XLogP of 6.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8R,10S,13R,14R,17R)-8-hydroxy-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,5,6,7,15,16,17-octahydrocyclopenta[a]phenanthrene-3,12-dione is sourced from PubChem (CID 146684310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).