(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-(oxan-2-yloxymethyl)-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol

C35H60O3 — CID 58984469

IUPAC(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-(oxan-2-yloxymethyl)-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol
SMILESCC(C)[C@@H]1CC[C@]2(COC3CCCCO3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIInChI=1S/C35H60O3/c1-23(2)24-13-18-35(22-38-29-10-8-9-21-37-29)20-19-33(6)25(30(24)35)11-12-27-32(5)16-15-28(36)31(3,4)26(32)14-17-34(27,33)7/h23-30,36H,8-22H2,1-7H3/t24-,25+,26-,27+,28-,29?,30+,32-,33+,34+,35+/m0/s1
InChIKeyDQKIEWBBUXIJSV-GVOHDUADSA-N
MW528.86 g/mol
LogP8.63
Rot. Bonds4

About (1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-(oxan-2-yloxymethyl)-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol

(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-(oxan-2-yloxymethyl)-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol (PubChem CID 58984469) has the molecular formula C35H60O3 and a molecular weight of 528.86 g/mol. Its IUPAC name is (1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-(oxan-2-yloxymethyl)-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol.

Molecular Properties

Compound Name(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-(oxan-2-yloxymethyl)-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol
PubChem CID58984469
Molecular FormulaC35H60O3
Molecular Weight528.86 g/mol
Exact Mass528.45
IUPAC Name(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-(oxan-2-yloxymethyl)-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol
SMILESCC(C)[C@@H]1CC[C@]2(COC3CCCCO3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIInChI=1S/C35H60O3/c1-23(2)24-13-18-35(22-38-29-10-8-9-21-37-29)20-19-33(6)25(30(24)35)11-12-27-32(5)16-15-28(36)31(3,4)26(32)14-17-34(27,33)7/h23-30,36H,8-22H2,1-7H3/t24-,25+,26-,27+,28-,29?,30+,32-,33+,34+,35+/m0/s1
InChIKeyDQKIEWBBUXIJSV-GVOHDUADSA-N
XLogP8.63
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.86
LogP ≤ 58.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-(oxan-2-yloxymethyl)-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol with MolForge

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Related Compounds

(1S,3aR,5aR,5bR,7aR,9R,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol
CID 13458957
(2S)-2-[(1R,3aR,5aR,5bS,7aR,9S,11aS,11bR,13aS,13bS)-9-hydroxy-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-1-yl]propanoic acid
CID 11944899
(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13bS)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbaldehyde
CID 144917720
methyl 9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate
CID 123242882
(1R,5aS,5bR,9S,11aR,13aS,13bR)-13a-cyclobutyl-5a,5b,8,8,11a-pentamethyl-3a-(oxan-2-yloxymethyl)-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-ol
CID 143549743
3a-(hydroxymethyl)-1-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol
CID 14733607
(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(methoxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol
CID 66875311
(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-(oxan-2-yloxymethyl)-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;(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bS)-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,8,11a-pentamethyl-3a-(oxan-2-yloxymethyl)-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one
CID 159680684
(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bS)-3a-(hydroxymethyl)-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,8,11a-pentamethyl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one;(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bS)-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,8,11a-pentamethyl-3a-(oxan-2-yloxymethyl)-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one;methanol
CID 162126255
[(1R,3aS,5aR,5bR,9S,11aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl methyl carbonate
CID 176746838
(1R,2R,10R,13R,14R,17S,20R,21R,22R)-20-ethyl-2,9,9,13,14-pentamethyl-17-(oxan-2-yloxymethyl)-7-oxa-6-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene
CID 71163037
(5bR,11aR)-1-(1-hydroxyethyl)-3a-(hydroxymethoxy)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol
CID 59954617

Frequently Asked Questions

What is the IUPAC name of (1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-(oxan-2-yloxymethyl)-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol?
The IUPAC name of (1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-(oxan-2-yloxymethyl)-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol (CID 58984469) is (1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-(oxan-2-yloxymethyl)-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol.
What is the SMILES notation for (1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-(oxan-2-yloxymethyl)-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol?
The canonical SMILES for (1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-(oxan-2-yloxymethyl)-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol is CC(C)[C@@H]1CC[C@]2(COC3CCCCO3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.
What is the InChIKey of (1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-(oxan-2-yloxymethyl)-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol?
The InChIKey is DQKIEWBBUXIJSV-GVOHDUADSA-N. The full InChI is InChI=1S/C35H60O3/c1-23(2)24-13-18-35(22-38-29-10-8-9-21-37-29)20-19-33(6)25(30(24)35)11-12-27-32(5)16-15-28(36)31(3,4)26(32)14-17-34(27,33)7/h23-30,36H,8-22H2,1-7H3/t24-,25+,26-,27+,28-,29?,30+,32-,33+,34+,35+/m0/s1.
What are the key properties of (1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-(oxan-2-yloxymethyl)-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol?
(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-(oxan-2-yloxymethyl)-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol has a molecular weight of 528.86 g/mol, XLogP of 8.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-(oxan-2-yloxymethyl)-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol is sourced from PubChem (CID 58984469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).