[(6S,7S,8R,9S,13S,14S,17S)-3,6,7-triacetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate

C26H32O8 — CID 91741990

IUPAC[(6S,7S,8R,9S,13S,14S,17S)-3,6,7-triacetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
SMILESCC(=O)Oc1ccc2c(c1)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OC(C)=O)CC[C@@H]12
InChIInChI=1S/C26H32O8/c1-13(27)31-17-6-7-18-19-10-11-26(5)21(8-9-22(26)32-14(2)28)23(19)25(34-16(4)30)24(20(18)12-17)33-15(3)29/h6-7,12,19,21-25H,8-11H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+/m1/s1
InChIKeyKQMGYHMNXGVBGW-VFZNMGFGSA-N
MW472.53 g/mol
LogP4.00
Rot. Bonds4

About [(6S,7S,8R,9S,13S,14S,17S)-3,6,7-triacetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate

[(6S,7S,8R,9S,13S,14S,17S)-3,6,7-triacetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate (PubChem CID 91741990) has the molecular formula C26H32O8 and a molecular weight of 472.53 g/mol. Its IUPAC name is [(6S,7S,8R,9S,13S,14S,17S)-3,6,7-triacetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate.

Molecular Properties

Compound Name[(6S,7S,8R,9S,13S,14S,17S)-3,6,7-triacetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
PubChem CID91741990
Molecular FormulaC26H32O8
Molecular Weight472.53 g/mol
Exact Mass472.21
IUPAC Name[(6S,7S,8R,9S,13S,14S,17S)-3,6,7-triacetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
SMILESCC(=O)Oc1ccc2c(c1)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OC(C)=O)CC[C@@H]12
InChIInChI=1S/C26H32O8/c1-13(27)31-17-6-7-18-19-10-11-26(5)21(8-9-22(26)32-14(2)28)23(19)25(34-16(4)30)24(20(18)12-17)33-15(3)29/h6-7,12,19,21-25H,8-11H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+/m1/s1
InChIKeyKQMGYHMNXGVBGW-VFZNMGFGSA-N
XLogP4.00
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.53
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [(6S,7S,8R,9S,13S,14S,17S)-3,6,7-triacetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(6S,7S,8R,9S,13S,14S,17S)-3,6,7-triacetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate?
The IUPAC name of [(6S,7S,8R,9S,13S,14S,17S)-3,6,7-triacetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate (CID 91741990) is [(6S,7S,8R,9S,13S,14S,17S)-3,6,7-triacetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate.
What is the SMILES notation for [(6S,7S,8R,9S,13S,14S,17S)-3,6,7-triacetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate?
The canonical SMILES for [(6S,7S,8R,9S,13S,14S,17S)-3,6,7-triacetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate is CC(=O)Oc1ccc2c(c1)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OC(C)=O)CC[C@@H]12.
What is the InChIKey of [(6S,7S,8R,9S,13S,14S,17S)-3,6,7-triacetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate?
The InChIKey is KQMGYHMNXGVBGW-VFZNMGFGSA-N. The full InChI is InChI=1S/C26H32O8/c1-13(27)31-17-6-7-18-19-10-11-26(5)21(8-9-22(26)32-14(2)28)23(19)25(34-16(4)30)24(20(18)12-17)33-15(3)29/h6-7,12,19,21-25H,8-11H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+/m1/s1.
What are the key properties of [(6S,7S,8R,9S,13S,14S,17S)-3,6,7-triacetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate?
[(6S,7S,8R,9S,13S,14S,17S)-3,6,7-triacetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate has a molecular weight of 472.53 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S,7S,8R,9S,13S,14S,17S)-3,6,7-triacetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate is sourced from PubChem (CID 91741990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).