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

C28H38O8 — CID 73353787

IUPAC[(4bS,8aS,9S,10S)-10-acetyloxy-4b,8,8-trimethyl-1,4-dioxo-3-propanoyloxy-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-9-yl] propanoate
SMILESCCC(=O)OC1=C(C(C)C)C(=O)C2=C(C1=O)[C@@]1(C)CCCC(C)(C)[C@@H]1[C@H](OC(=O)CC)[C@H]2OC(C)=O
InChIInChI=1S/C28H38O8/c1-9-16(30)35-23-18(14(3)4)21(32)19-20(22(23)33)28(8)13-11-12-27(6,7)26(28)25(36-17(31)10-2)24(19)34-15(5)29/h14,24-26H,9-13H2,1-8H3/t24-,25+,26-,28+/m0/s1
InChIKeyUVZISRISGACPKM-WLBXEJSFSA-N
MW502.60 g/mol
LogP4.40
Rot. Bonds6

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

[(4bS,8aS,9S,10S)-10-acetyloxy-4b,8,8-trimethyl-1,4-dioxo-3-propanoyloxy-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-9-yl] propanoate (PubChem CID 73353787) has the molecular formula C28H38O8 and a molecular weight of 502.60 g/mol. Its IUPAC name is [(4bS,8aS,9S,10S)-10-acetyloxy-4b,8,8-trimethyl-1,4-dioxo-3-propanoyloxy-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-9-yl] propanoate.

Molecular Properties

Compound Name[(4bS,8aS,9S,10S)-10-acetyloxy-4b,8,8-trimethyl-1,4-dioxo-3-propanoyloxy-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-9-yl] propanoate
PubChem CID73353787
Molecular FormulaC28H38O8
Molecular Weight502.60 g/mol
Exact Mass502.26
IUPAC Name[(4bS,8aS,9S,10S)-10-acetyloxy-4b,8,8-trimethyl-1,4-dioxo-3-propanoyloxy-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-9-yl] propanoate
SMILESCCC(=O)OC1=C(C(C)C)C(=O)C2=C(C1=O)[C@@]1(C)CCCC(C)(C)[C@@H]1[C@H](OC(=O)CC)[C@H]2OC(C)=O
InChIInChI=1S/C28H38O8/c1-9-16(30)35-23-18(14(3)4)21(32)19-20(22(23)33)28(8)13-11-12-27(6,7)26(28)25(36-17(31)10-2)24(19)34-15(5)29/h14,24-26H,9-13H2,1-8H3/t24-,25+,26-,28+/m0/s1
InChIKeyUVZISRISGACPKM-WLBXEJSFSA-N
XLogP4.40
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.60
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

Analyze [(4bS,8aS,9S,10S)-10-acetyloxy-4b,8,8-trimethyl-1,4-dioxo-3-propanoyloxy-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-9-yl] propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4bS,8aS,9S,10S)-10-acetyloxy-4b,8,8-trimethyl-1,4-dioxo-3-propanoyloxy-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-9-yl] propanoate?
The IUPAC name of [(4bS,8aS,9S,10S)-10-acetyloxy-4b,8,8-trimethyl-1,4-dioxo-3-propanoyloxy-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-9-yl] propanoate (CID 73353787) is [(4bS,8aS,9S,10S)-10-acetyloxy-4b,8,8-trimethyl-1,4-dioxo-3-propanoyloxy-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-9-yl] propanoate.
What is the SMILES notation for [(4bS,8aS,9S,10S)-10-acetyloxy-4b,8,8-trimethyl-1,4-dioxo-3-propanoyloxy-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-9-yl] propanoate?
The canonical SMILES for [(4bS,8aS,9S,10S)-10-acetyloxy-4b,8,8-trimethyl-1,4-dioxo-3-propanoyloxy-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-9-yl] propanoate is CCC(=O)OC1=C(C(C)C)C(=O)C2=C(C1=O)[C@@]1(C)CCCC(C)(C)[C@@H]1[C@H](OC(=O)CC)[C@H]2OC(C)=O.
What is the InChIKey of [(4bS,8aS,9S,10S)-10-acetyloxy-4b,8,8-trimethyl-1,4-dioxo-3-propanoyloxy-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-9-yl] propanoate?
The InChIKey is UVZISRISGACPKM-WLBXEJSFSA-N. The full InChI is InChI=1S/C28H38O8/c1-9-16(30)35-23-18(14(3)4)21(32)19-20(22(23)33)28(8)13-11-12-27(6,7)26(28)25(36-17(31)10-2)24(19)34-15(5)29/h14,24-26H,9-13H2,1-8H3/t24-,25+,26-,28+/m0/s1.
What are the key properties of [(4bS,8aS,9S,10S)-10-acetyloxy-4b,8,8-trimethyl-1,4-dioxo-3-propanoyloxy-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-9-yl] propanoate?
[(4bS,8aS,9S,10S)-10-acetyloxy-4b,8,8-trimethyl-1,4-dioxo-3-propanoyloxy-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-9-yl] propanoate has a molecular weight of 502.60 g/mol, XLogP of 4.40, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4bS,8aS,9S,10S)-10-acetyloxy-4b,8,8-trimethyl-1,4-dioxo-3-propanoyloxy-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-9-yl] propanoate is sourced from PubChem (CID 73353787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).