(3S,5R,8R,9R,10S,14R)-3-hydroxy-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,13-octahydrocyclopenta[a]phenanthrene-15,16,17-trione

C22H30O4 — CID 170924427

IUPAC(3S,5R,8R,9R,10S,14R)-3-hydroxy-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,13-octahydrocyclopenta[a]phenanthrene-15,16,17-trione
SMILESCC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C=CC4C(=O)C(=O)C(=O)[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C22H30O4/c1-19(2)13-8-11-21(4)14(20(13,3)10-9-15(19)23)7-6-12-16(24)17(25)18(26)22(12,21)5/h6-7,12-15,23H,8-11H2,1-5H3/t12?,13-,14+,15-,20-,21+,22-/m0/s1
InChIKeyYLLYAVQQOIIIIT-VKKCVJFQSA-N
MW358.48 g/mol
LogP3.12
Rot. Bonds

About (3S,5R,8R,9R,10S,14R)-3-hydroxy-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,13-octahydrocyclopenta[a]phenanthrene-15,16,17-trione

(3S,5R,8R,9R,10S,14R)-3-hydroxy-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,13-octahydrocyclopenta[a]phenanthrene-15,16,17-trione (PubChem CID 170924427) has the molecular formula C22H30O4 and a molecular weight of 358.48 g/mol. Its IUPAC name is (3S,5R,8R,9R,10S,14R)-3-hydroxy-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,13-octahydrocyclopenta[a]phenanthrene-15,16,17-trione.

Molecular Properties

Compound Name(3S,5R,8R,9R,10S,14R)-3-hydroxy-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,13-octahydrocyclopenta[a]phenanthrene-15,16,17-trione
PubChem CID170924427
Molecular FormulaC22H30O4
Molecular Weight358.48 g/mol
Exact Mass358.21
IUPAC Name(3S,5R,8R,9R,10S,14R)-3-hydroxy-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,13-octahydrocyclopenta[a]phenanthrene-15,16,17-trione
SMILESCC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C=CC4C(=O)C(=O)C(=O)[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C22H30O4/c1-19(2)13-8-11-21(4)14(20(13,3)10-9-15(19)23)7-6-12-16(24)17(25)18(26)22(12,21)5/h6-7,12-15,23H,8-11H2,1-5H3/t12?,13-,14+,15-,20-,21+,22-/m0/s1
InChIKeyYLLYAVQQOIIIIT-VKKCVJFQSA-N
XLogP3.12
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3S,5R,8R,9R,10S,14R)-3-hydroxy-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,13-octahydrocyclopenta[a]phenanthrene-15,16,17-trione with MolForge

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Related Compounds

(3S,8R,10R,14R,17R)-17-amino-3-hydroxy-4,4,8,10,14,17-hexamethyl-2,3,5,6,7,9,11,13,15,16-decahydro-1H-cyclopenta[a]phenanthren-12-one
CID 142351133
10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,14a,14b-tetradecahydro-1H-picene-4a-carboxylic acid
CID 162861821
(3R,3aR,5aR,5bR,7aS,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a,13b-heptamethyl-3-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydro-1H-cyclopenta[a]chrysen-9-ol
CID 162930757
(1S,5R,10S,13S,17S,20R)-10-hydroxy-4,5,9,9,13,19,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-23-one
CID 45115135
(1S,4S,5R,8R,13S,14R,17S,18R)-10-hydroxy-4,5,9,9,13,19,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-23-one
CID 154790183
10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,5,6,6a,7,8,8a,10,11,12-decahydropicen-3-one
CID 163088395
(4aR,6aR,6aS,6bR,8aR,10R,12aS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-3-oxo-4,5,6,6a,7,8,8a,10,11,12-decahydro-1H-picene-4a-carboxylic acid
CID 3081568
(3S,5R,8R,9S,10R,13S,14R,17S)-17-[(2R,5R)-2,5-dimethyl-5-propan-2-yloxolan-2-yl]-4,4,8,10,14,17-hexamethyl-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 162958313
6,13-dihydroxy-5,5,9-trimethyltetracyclo[10.2.2.01,10.04,9]hexadecan-14-one
CID 162988546
(3R,4aR,6aR,6aS,6bR,8aR,10S,12aS)-3,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-4a-carboxylic acid
CID 162902903
(3S,4aR,6aR,6aS,6bR,8aR,10R,12aS)-3,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-4a-carboxylic acid
CID 162902901
(4aR,4bS,7S,8aR,10aR)-7-hydroxy-4b,8,8,10a-tetramethyl-2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-1-one
CID 135009606

Frequently Asked Questions

What is the IUPAC name of (3S,5R,8R,9R,10S,14R)-3-hydroxy-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,13-octahydrocyclopenta[a]phenanthrene-15,16,17-trione?
The IUPAC name of (3S,5R,8R,9R,10S,14R)-3-hydroxy-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,13-octahydrocyclopenta[a]phenanthrene-15,16,17-trione (CID 170924427) is (3S,5R,8R,9R,10S,14R)-3-hydroxy-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,13-octahydrocyclopenta[a]phenanthrene-15,16,17-trione.
What is the SMILES notation for (3S,5R,8R,9R,10S,14R)-3-hydroxy-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,13-octahydrocyclopenta[a]phenanthrene-15,16,17-trione?
The canonical SMILES for (3S,5R,8R,9R,10S,14R)-3-hydroxy-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,13-octahydrocyclopenta[a]phenanthrene-15,16,17-trione is CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C=CC4C(=O)C(=O)C(=O)[C@@]4(C)[C@]3(C)CC[C@@H]12.
What is the InChIKey of (3S,5R,8R,9R,10S,14R)-3-hydroxy-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,13-octahydrocyclopenta[a]phenanthrene-15,16,17-trione?
The InChIKey is YLLYAVQQOIIIIT-VKKCVJFQSA-N. The full InChI is InChI=1S/C22H30O4/c1-19(2)13-8-11-21(4)14(20(13,3)10-9-15(19)23)7-6-12-16(24)17(25)18(26)22(12,21)5/h6-7,12-15,23H,8-11H2,1-5H3/t12?,13-,14+,15-,20-,21+,22-/m0/s1.
What are the key properties of (3S,5R,8R,9R,10S,14R)-3-hydroxy-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,13-octahydrocyclopenta[a]phenanthrene-15,16,17-trione?
(3S,5R,8R,9R,10S,14R)-3-hydroxy-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,13-octahydrocyclopenta[a]phenanthrene-15,16,17-trione has a molecular weight of 358.48 g/mol, XLogP of 3.12, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,8R,9R,10S,14R)-3-hydroxy-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,13-octahydrocyclopenta[a]phenanthrene-15,16,17-trione is sourced from PubChem (CID 170924427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).