trihydroxymethyl 3-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-3-oxopropanoate

C23H30O7 — CID 88639182

IUPACtrihydroxymethyl 3-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-3-oxopropanoate
SMILESC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CC(=O)OC(O)(O)O
InChIInChI=1S/C23H30O7/c1-21-9-7-14(24)11-13(21)3-4-15-16-5-6-18(22(16,2)10-8-17(15)21)19(25)12-20(26)30-23(27,28)29/h7,9,11,15-18,27-29H,3-6,8,10,12H2,1-2H3/t15-,16-,17-,18+,21-,22-/m0/s1
InChIKeyDGQCNJYXJGNXOX-VABCKDIBSA-N
MW418.49 g/mol
LogP2.00
Rot. Bonds4

About trihydroxymethyl 3-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-3-oxopropanoate

trihydroxymethyl 3-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-3-oxopropanoate (PubChem CID 88639182) has the molecular formula C23H30O7 and a molecular weight of 418.49 g/mol. Its IUPAC name is trihydroxymethyl 3-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-3-oxopropanoate.

Molecular Properties

Compound Nametrihydroxymethyl 3-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-3-oxopropanoate
PubChem CID88639182
Molecular FormulaC23H30O7
Molecular Weight418.49 g/mol
Exact Mass418.20
IUPAC Nametrihydroxymethyl 3-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-3-oxopropanoate
SMILESC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CC(=O)OC(O)(O)O
InChIInChI=1S/C23H30O7/c1-21-9-7-14(24)11-13(21)3-4-15-16-5-6-18(22(16,2)10-8-17(15)21)19(25)12-20(26)30-23(27,28)29/h7,9,11,15-18,27-29H,3-6,8,10,12H2,1-2H3/t15-,16-,17-,18+,21-,22-/m0/s1
InChIKeyDGQCNJYXJGNXOX-VABCKDIBSA-N
XLogP2.00
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze trihydroxymethyl 3-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-3-oxopropanoate with MolForge

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Related Compounds

(8S,9S,10R,13S,14S,17S)-17-(2-methoxyacetyl)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 154418097
[2-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxy-2-oxoethyl] propanoate
CID 163670579
17-but-1-en-2-yl-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one;methanol
CID 142421265
[(8R,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 57376087
10,13-dimethyl-17-(2-pyridin-3-yloxyacetyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 143830247
(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 121225309
(8R,10R,13S,17S)-17-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 46780880
(8S,9S,10R,13R,14S)-10,13,17-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 154118159
(8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 22850613
(10R,13S,17S)-10,13-dimethyl-17-penta-2,3-dien-2-yl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 54258711
(8R,9R,10R,13S,14S)-17-(methoxymethoxy)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 70117500
[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] ethyl carbonate
CID 10247835

Frequently Asked Questions

What is the IUPAC name of trihydroxymethyl 3-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-3-oxopropanoate?
The IUPAC name of trihydroxymethyl 3-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-3-oxopropanoate (CID 88639182) is trihydroxymethyl 3-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-3-oxopropanoate.
What is the SMILES notation for trihydroxymethyl 3-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-3-oxopropanoate?
The canonical SMILES for trihydroxymethyl 3-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-3-oxopropanoate is C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CC(=O)OC(O)(O)O.
What is the InChIKey of trihydroxymethyl 3-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-3-oxopropanoate?
The InChIKey is DGQCNJYXJGNXOX-VABCKDIBSA-N. The full InChI is InChI=1S/C23H30O7/c1-21-9-7-14(24)11-13(21)3-4-15-16-5-6-18(22(16,2)10-8-17(15)21)19(25)12-20(26)30-23(27,28)29/h7,9,11,15-18,27-29H,3-6,8,10,12H2,1-2H3/t15-,16-,17-,18+,21-,22-/m0/s1.
What are the key properties of trihydroxymethyl 3-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-3-oxopropanoate?
trihydroxymethyl 3-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-3-oxopropanoate has a molecular weight of 418.49 g/mol, XLogP of 2.00, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trihydroxymethyl 3-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-3-oxopropanoate is sourced from PubChem (CID 88639182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).