(1R,3aR,5aR,5bR,6S,8R,11aR,11bR)-6-hydroxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-[(4R)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-2,3,3a,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-4,9-dione

C32H50O6 — CID 10029955

IUPAC(1R,3aR,5aR,5bR,6S,8R,11aR,11bR)-6-hydroxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-[(4R)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-2,3,3a,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-4,9-dione
SMILESCC1(C)OC[C@@](C)(C2CC[C@H]3C(=O)C[C@]4(C)C(CC[C@H]5[C@@]4(C)[C@@H](O)CC4[C@]5(C)CCC(=O)[C@@]4(C)CO)C23)O1
InChIInChI=1S/C32H50O6/c1-27(2)37-17-31(6,38-27)20-9-8-18-21(34)15-30(5)19(26(18)20)10-11-22-28(3)13-12-24(35)29(4,16-33)23(28)14-25(36)32(22,30)7/h18-20,22-23,25-26,33,36H,8-17H2,1-7H3/t18-,19?,20?,22+,23?,25-,26?,28+,29-,30+,31-,32-/m0/s1
InChIKeyOWWDGDBWLVVSNG-KPFRWGNKSA-N
MW530.75 g/mol
LogP4.93
Rot. Bonds2

About (1R,3aR,5aR,5bR,6S,8R,11aR,11bR)-6-hydroxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-[(4R)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-2,3,3a,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-4,9-dione

(1R,3aR,5aR,5bR,6S,8R,11aR,11bR)-6-hydroxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-[(4R)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-2,3,3a,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-4,9-dione (PubChem CID 10029955) has the molecular formula C32H50O6 and a molecular weight of 530.75 g/mol. Its IUPAC name is (1R,3aR,5aR,5bR,6S,8R,11aR,11bR)-6-hydroxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-[(4R)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-2,3,3a,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-4,9-dione.

Molecular Properties

Compound Name(1R,3aR,5aR,5bR,6S,8R,11aR,11bR)-6-hydroxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-[(4R)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-2,3,3a,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-4,9-dione
PubChem CID10029955
Molecular FormulaC32H50O6
Molecular Weight530.75 g/mol
Exact Mass530.36
IUPAC Name(1R,3aR,5aR,5bR,6S,8R,11aR,11bR)-6-hydroxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-[(4R)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-2,3,3a,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-4,9-dione
SMILESCC1(C)OC[C@@](C)(C2CC[C@H]3C(=O)C[C@]4(C)C(CC[C@H]5[C@@]4(C)[C@@H](O)CC4[C@]5(C)CCC(=O)[C@@]4(C)CO)C23)O1
InChIInChI=1S/C32H50O6/c1-27(2)37-17-31(6,38-27)20-9-8-18-21(34)15-30(5)19(26(18)20)10-11-22-28(3)13-12-24(35)29(4,16-33)23(28)14-25(36)32(22,30)7/h18-20,22-23,25-26,33,36H,8-17H2,1-7H3/t18-,19?,20?,22+,23?,25-,26?,28+,29-,30+,31-,32-/m0/s1
InChIKeyOWWDGDBWLVVSNG-KPFRWGNKSA-N
XLogP4.93
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.75
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1R,3aR,5aR,5bR,6S,8R,11aR,11bR)-6-hydroxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-[(4R)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-2,3,3a,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-4,9-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3aR,5aR,5bR,6S,8R,11aR,11bR)-6-hydroxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-[(4R)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-2,3,3a,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-4,9-dione?
The IUPAC name of (1R,3aR,5aR,5bR,6S,8R,11aR,11bR)-6-hydroxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-[(4R)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-2,3,3a,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-4,9-dione (CID 10029955) is (1R,3aR,5aR,5bR,6S,8R,11aR,11bR)-6-hydroxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-[(4R)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-2,3,3a,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-4,9-dione.
What is the SMILES notation for (1R,3aR,5aR,5bR,6S,8R,11aR,11bR)-6-hydroxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-[(4R)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-2,3,3a,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-4,9-dione?
The canonical SMILES for (1R,3aR,5aR,5bR,6S,8R,11aR,11bR)-6-hydroxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-[(4R)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-2,3,3a,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-4,9-dione is CC1(C)OC[C@@](C)(C2CC[C@H]3C(=O)C[C@]4(C)C(CC[C@H]5[C@@]4(C)[C@@H](O)CC4[C@]5(C)CCC(=O)[C@@]4(C)CO)C23)O1.
What is the InChIKey of (1R,3aR,5aR,5bR,6S,8R,11aR,11bR)-6-hydroxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-[(4R)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-2,3,3a,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-4,9-dione?
The InChIKey is OWWDGDBWLVVSNG-KPFRWGNKSA-N. The full InChI is InChI=1S/C32H50O6/c1-27(2)37-17-31(6,38-27)20-9-8-18-21(34)15-30(5)19(26(18)20)10-11-22-28(3)13-12-24(35)29(4,16-33)23(28)14-25(36)32(22,30)7/h18-20,22-23,25-26,33,36H,8-17H2,1-7H3/t18-,19?,20?,22+,23?,25-,26?,28+,29-,30+,31-,32-/m0/s1.
What are the key properties of (1R,3aR,5aR,5bR,6S,8R,11aR,11bR)-6-hydroxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-[(4R)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-2,3,3a,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-4,9-dione?
(1R,3aR,5aR,5bR,6S,8R,11aR,11bR)-6-hydroxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-[(4R)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-2,3,3a,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-4,9-dione has a molecular weight of 530.75 g/mol, XLogP of 4.93, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,5aR,5bR,6S,8R,11aR,11bR)-6-hydroxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-[(4R)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-2,3,3a,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-4,9-dione is sourced from PubChem (CID 10029955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).