(1S,3aR,5aS,5bR,11aR,11bR,13aR)-3a,5a,5b,8,8,11a,13a-heptamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,10,11,11b,12,13,13b-tetradecahydrocyclopenta[a]chrysen-9-one

C31H52O — CID 143534987

IUPAC(1S,3aR,5aS,5bR,11aR,11bR,13aR)-3a,5a,5b,8,8,11a,13a-heptamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,10,11,11b,12,13,13b-tetradecahydrocyclopenta[a]chrysen-9-one
SMILESCC(C)C1CC[C@]2(C)CC[C@]3(C)[C@](C)(CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)C5CC[C@]43C)C12
InChIInChI=1S/C31H52O/c1-20(2)21-10-14-27(5)18-19-31(9)29(7)16-11-22-26(3,4)24(32)13-15-28(22,6)23(29)12-17-30(31,8)25(21)27/h20-23,25H,10-19H2,1-9H3/t21?,22?,23-,25?,27-,28+,29-,30-,31+/m1/s1
InChIKeyDSWCGXYNOINGLX-DLQJJHASSA-N
MW440.76 g/mol
LogP8.70
Rot. Bonds1

About (1S,3aR,5aS,5bR,11aR,11bR,13aR)-3a,5a,5b,8,8,11a,13a-heptamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,10,11,11b,12,13,13b-tetradecahydrocyclopenta[a]chrysen-9-one

(1S,3aR,5aS,5bR,11aR,11bR,13aR)-3a,5a,5b,8,8,11a,13a-heptamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,10,11,11b,12,13,13b-tetradecahydrocyclopenta[a]chrysen-9-one (PubChem CID 143534987) has the molecular formula C31H52O and a molecular weight of 440.76 g/mol. Its IUPAC name is (1S,3aR,5aS,5bR,11aR,11bR,13aR)-3a,5a,5b,8,8,11a,13a-heptamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,10,11,11b,12,13,13b-tetradecahydrocyclopenta[a]chrysen-9-one.

Molecular Properties

Compound Name(1S,3aR,5aS,5bR,11aR,11bR,13aR)-3a,5a,5b,8,8,11a,13a-heptamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,10,11,11b,12,13,13b-tetradecahydrocyclopenta[a]chrysen-9-one
PubChem CID143534987
Molecular FormulaC31H52O
Molecular Weight440.76 g/mol
Exact Mass440.40
IUPAC Name(1S,3aR,5aS,5bR,11aR,11bR,13aR)-3a,5a,5b,8,8,11a,13a-heptamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,10,11,11b,12,13,13b-tetradecahydrocyclopenta[a]chrysen-9-one
SMILESCC(C)C1CC[C@]2(C)CC[C@]3(C)[C@](C)(CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)C5CC[C@]43C)C12
InChIInChI=1S/C31H52O/c1-20(2)21-10-14-27(5)18-19-31(9)29(7)16-11-22-26(3,4)24(32)13-15-28(22,6)23(29)12-17-30(31,8)25(21)27/h20-23,25H,10-19H2,1-9H3/t21?,22?,23-,25?,27-,28+,29-,30-,31+/m1/s1
InChIKeyDSWCGXYNOINGLX-DLQJJHASSA-N
XLogP8.70
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.76
LogP ≤ 58.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (1S,3aR,5aS,5bR,11aR,11bR,13aR)-3a,5a,5b,8,8,11a,13a-heptamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,10,11,11b,12,13,13b-tetradecahydrocyclopenta[a]chrysen-9-one with MolForge

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Related Compounds

(1S,3aR,5aR,5bR,11aR,11bR,13aR)-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one;(1R,3aR,5aR,5bR,11aR,11bR,13aR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one
CID 162026439
(1R,2R,5R,10R,11R,14R,15R,16S,17R,20R)-2,6,6,10,16,17,20-heptamethylhexacyclo[12.8.1.01,14.02,11.05,10.015,20]tricosan-7-one
CID 163172328
(1S,3aS,5aR,5bR,11aR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-propan-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid
CID 24867175
1-acetyl-1,3a,5a,5b,8,8,11a-heptamethyl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-one
CID 162989730
(3R,3aR,5aS,5bR,7aR,11aR,11bR)-3a,5a,5b,8,8,11a-hexamethyl-3-propan-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13-dodecahydro-1H-cyclopenta[a]chrysen-9-one
CID 101277259
6b-hydroxy-4,4,6a,6a,8a,11,11,14b-octamethyl-1,2,4a,5,6,7,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-one
CID 162978165
11-hydroxy-4,4,6a,6b,8a,12,14b-heptamethyl-1,2,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydropicen-3-one
CID 131751901
(1R,3aR,5aR,5bR,11aR,11bR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one
CID 147691483
(1R,3aR,5aR,5bR,7aS,11aR,11bR,13aR,13bS)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one
CID 7092729
(5R,8R,9R,10R,13R,14R)-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15-decahydrocyclopenta[a]phenanthren-3-one
CID 12071382
(1R,2R,5S,9R,10R,13R,14R,15S,18R)-1,2,9,18-tetramethyl-15-propan-2-ylpentacyclo[11.7.0.02,10.05,9.014,18]icosan-6-one
CID 132605566
(4aR,6aS,6aS,6bS,8aS,9R,12aS,14aS,14bR)-4,4,6a,6b,10,10,12a,14b-octamethyl-9-trimethylsilyloxy-2,4a,5,6,6a,7,8,8a,9,11,12,13,14,14a-tetradecahydro-1H-picen-3-one
CID 22296929

Frequently Asked Questions

What is the IUPAC name of (1S,3aR,5aS,5bR,11aR,11bR,13aR)-3a,5a,5b,8,8,11a,13a-heptamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,10,11,11b,12,13,13b-tetradecahydrocyclopenta[a]chrysen-9-one?
The IUPAC name of (1S,3aR,5aS,5bR,11aR,11bR,13aR)-3a,5a,5b,8,8,11a,13a-heptamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,10,11,11b,12,13,13b-tetradecahydrocyclopenta[a]chrysen-9-one (CID 143534987) is (1S,3aR,5aS,5bR,11aR,11bR,13aR)-3a,5a,5b,8,8,11a,13a-heptamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,10,11,11b,12,13,13b-tetradecahydrocyclopenta[a]chrysen-9-one.
What is the SMILES notation for (1S,3aR,5aS,5bR,11aR,11bR,13aR)-3a,5a,5b,8,8,11a,13a-heptamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,10,11,11b,12,13,13b-tetradecahydrocyclopenta[a]chrysen-9-one?
The canonical SMILES for (1S,3aR,5aS,5bR,11aR,11bR,13aR)-3a,5a,5b,8,8,11a,13a-heptamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,10,11,11b,12,13,13b-tetradecahydrocyclopenta[a]chrysen-9-one is CC(C)C1CC[C@]2(C)CC[C@]3(C)[C@](C)(CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)C5CC[C@]43C)C12.
What is the InChIKey of (1S,3aR,5aS,5bR,11aR,11bR,13aR)-3a,5a,5b,8,8,11a,13a-heptamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,10,11,11b,12,13,13b-tetradecahydrocyclopenta[a]chrysen-9-one?
The InChIKey is DSWCGXYNOINGLX-DLQJJHASSA-N. The full InChI is InChI=1S/C31H52O/c1-20(2)21-10-14-27(5)18-19-31(9)29(7)16-11-22-26(3,4)24(32)13-15-28(22,6)23(29)12-17-30(31,8)25(21)27/h20-23,25H,10-19H2,1-9H3/t21?,22?,23-,25?,27-,28+,29-,30-,31+/m1/s1.
What are the key properties of (1S,3aR,5aS,5bR,11aR,11bR,13aR)-3a,5a,5b,8,8,11a,13a-heptamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,10,11,11b,12,13,13b-tetradecahydrocyclopenta[a]chrysen-9-one?
(1S,3aR,5aS,5bR,11aR,11bR,13aR)-3a,5a,5b,8,8,11a,13a-heptamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,10,11,11b,12,13,13b-tetradecahydrocyclopenta[a]chrysen-9-one has a molecular weight of 440.76 g/mol, XLogP of 8.70, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aR,5aS,5bR,11aR,11bR,13aR)-3a,5a,5b,8,8,11a,13a-heptamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,10,11,11b,12,13,13b-tetradecahydrocyclopenta[a]chrysen-9-one is sourced from PubChem (CID 143534987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).