2-[(4bS,8aS,9S,10S)-10-acetyloxy-1,9-dihydroxy-4b,8,8-trimethyl-3,4-dioxo-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]propyl acetate

C24H32O8 — CID 14193972

IUPAC2-[(4bS,8aS,9S,10S)-10-acetyloxy-1,9-dihydroxy-4b,8,8-trimethyl-3,4-dioxo-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]propyl acetate
SMILESCC(=O)OCC(C)C1=C(O)C2=C(C(=O)C1=O)[C@@]1(C)CCCC(C)(C)[C@@H]1[C@H](O)[C@H]2OC(C)=O
InChIInChI=1S/C24H32O8/c1-11(10-31-12(2)25)14-17(27)15-16(19(29)18(14)28)24(6)9-7-8-23(4,5)22(24)20(30)21(15)32-13(3)26/h11,20-22,27,30H,7-10H2,1-6H3/t11?,20-,21+,22+,24-/m1/s1
InChIKeyFOQUQAGAAHKGMV-QSNKTEHGSA-N
MW448.51 g/mol
LogP2.58
Rot. Bonds4

About 2-[(4bS,8aS,9S,10S)-10-acetyloxy-1,9-dihydroxy-4b,8,8-trimethyl-3,4-dioxo-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]propyl acetate

2-[(4bS,8aS,9S,10S)-10-acetyloxy-1,9-dihydroxy-4b,8,8-trimethyl-3,4-dioxo-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]propyl acetate (PubChem CID 14193972) has the molecular formula C24H32O8 and a molecular weight of 448.51 g/mol. Its IUPAC name is 2-[(4bS,8aS,9S,10S)-10-acetyloxy-1,9-dihydroxy-4b,8,8-trimethyl-3,4-dioxo-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]propyl acetate.

Molecular Properties

Compound Name2-[(4bS,8aS,9S,10S)-10-acetyloxy-1,9-dihydroxy-4b,8,8-trimethyl-3,4-dioxo-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]propyl acetate
PubChem CID14193972
Molecular FormulaC24H32O8
Molecular Weight448.51 g/mol
Exact Mass448.21
IUPAC Name2-[(4bS,8aS,9S,10S)-10-acetyloxy-1,9-dihydroxy-4b,8,8-trimethyl-3,4-dioxo-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]propyl acetate
SMILESCC(=O)OCC(C)C1=C(O)C2=C(C(=O)C1=O)[C@@]1(C)CCCC(C)(C)[C@@H]1[C@H](O)[C@H]2OC(C)=O
InChIInChI=1S/C24H32O8/c1-11(10-31-12(2)25)14-17(27)15-16(19(29)18(14)28)24(6)9-7-8-23(4,5)22(24)20(30)21(15)32-13(3)26/h11,20-22,27,30H,7-10H2,1-6H3/t11?,20-,21+,22+,24-/m1/s1
InChIKeyFOQUQAGAAHKGMV-QSNKTEHGSA-N
XLogP2.58
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.51
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4bS,8aS,9S,10S)-10-acetyloxy-1,9-dihydroxy-4b,8,8-trimethyl-3,4-dioxo-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]propyl acetate?
The IUPAC name of 2-[(4bS,8aS,9S,10S)-10-acetyloxy-1,9-dihydroxy-4b,8,8-trimethyl-3,4-dioxo-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]propyl acetate (CID 14193972) is 2-[(4bS,8aS,9S,10S)-10-acetyloxy-1,9-dihydroxy-4b,8,8-trimethyl-3,4-dioxo-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]propyl acetate.
What is the SMILES notation for 2-[(4bS,8aS,9S,10S)-10-acetyloxy-1,9-dihydroxy-4b,8,8-trimethyl-3,4-dioxo-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]propyl acetate?
The canonical SMILES for 2-[(4bS,8aS,9S,10S)-10-acetyloxy-1,9-dihydroxy-4b,8,8-trimethyl-3,4-dioxo-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]propyl acetate is CC(=O)OCC(C)C1=C(O)C2=C(C(=O)C1=O)[C@@]1(C)CCCC(C)(C)[C@@H]1[C@H](O)[C@H]2OC(C)=O.
What is the InChIKey of 2-[(4bS,8aS,9S,10S)-10-acetyloxy-1,9-dihydroxy-4b,8,8-trimethyl-3,4-dioxo-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]propyl acetate?
The InChIKey is FOQUQAGAAHKGMV-QSNKTEHGSA-N. The full InChI is InChI=1S/C24H32O8/c1-11(10-31-12(2)25)14-17(27)15-16(19(29)18(14)28)24(6)9-7-8-23(4,5)22(24)20(30)21(15)32-13(3)26/h11,20-22,27,30H,7-10H2,1-6H3/t11?,20-,21+,22+,24-/m1/s1.
What are the key properties of 2-[(4bS,8aS,9S,10S)-10-acetyloxy-1,9-dihydroxy-4b,8,8-trimethyl-3,4-dioxo-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]propyl acetate?
2-[(4bS,8aS,9S,10S)-10-acetyloxy-1,9-dihydroxy-4b,8,8-trimethyl-3,4-dioxo-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]propyl acetate has a molecular weight of 448.51 g/mol, XLogP of 2.58, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4bS,8aS,9S,10S)-10-acetyloxy-1,9-dihydroxy-4b,8,8-trimethyl-3,4-dioxo-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]propyl acetate is sourced from PubChem (CID 14193972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).