[2-[(8S,9S,10R,11S,13S,14S,17R)-17-ethoxycarbonyloxy-10,13-dimethyl-3-oxo-11-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate

C30H40O9 — CID 155929110

IUPAC[2-[(8S,9S,10R,11S,13S,14S,17R)-17-ethoxycarbonyloxy-10,13-dimethyl-3-oxo-11-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
SMILESCCOC(=O)O[C@]1(C(=O)COC(=O)CC)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](OC(=O)CC)C[C@@]21C
InChIInChI=1S/C30H40O9/c1-6-24(33)37-17-23(32)30(39-27(35)36-8-3)14-12-21-20-10-9-18-15-19(31)11-13-28(18,4)26(20)22(16-29(21,30)5)38-25(34)7-2/h11,13,15,20-22,26H,6-10,12,14,16-17H2,1-5H3/t20-,21-,22-,26+,28-,29-,30-/m0/s1
InChIKeyPHQHSRNVLNXLMH-NTPKLEHBSA-N
MW544.64 g/mol
LogP4.66
Rot. Bonds8

About [2-[(8S,9S,10R,11S,13S,14S,17R)-17-ethoxycarbonyloxy-10,13-dimethyl-3-oxo-11-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate

[2-[(8S,9S,10R,11S,13S,14S,17R)-17-ethoxycarbonyloxy-10,13-dimethyl-3-oxo-11-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate (PubChem CID 155929110) has the molecular formula C30H40O9 and a molecular weight of 544.64 g/mol. Its IUPAC name is [2-[(8S,9S,10R,11S,13S,14S,17R)-17-ethoxycarbonyloxy-10,13-dimethyl-3-oxo-11-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate.

Molecular Properties

Compound Name[2-[(8S,9S,10R,11S,13S,14S,17R)-17-ethoxycarbonyloxy-10,13-dimethyl-3-oxo-11-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
PubChem CID155929110
Molecular FormulaC30H40O9
Molecular Weight544.64 g/mol
Exact Mass544.27
IUPAC Name[2-[(8S,9S,10R,11S,13S,14S,17R)-17-ethoxycarbonyloxy-10,13-dimethyl-3-oxo-11-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
SMILESCCOC(=O)O[C@]1(C(=O)COC(=O)CC)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](OC(=O)CC)C[C@@]21C
InChIInChI=1S/C30H40O9/c1-6-24(33)37-17-23(32)30(39-27(35)36-8-3)14-12-21-20-10-9-18-15-19(31)11-13-28(18,4)26(20)22(16-29(21,30)5)38-25(34)7-2/h11,13,15,20-22,26H,6-10,12,14,16-17H2,1-5H3/t20-,21-,22-,26+,28-,29-,30-/m0/s1
InChIKeyPHQHSRNVLNXLMH-NTPKLEHBSA-N
XLogP4.66
TPSA122.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.64
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [2-[(8S,9S,10R,11S,13S,14S,17R)-17-ethoxycarbonyloxy-10,13-dimethyl-3-oxo-11-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate with MolForge

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Related Compounds

[2-[(8S,9S,10R,11R,13S,14S,17S)-17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
CID 57309595
[2-[(8S,9S,10R,13S,14S,17R)-11-hydroxy-10,13-dimethyl-17-(2-methylpropoxycarbonyloxy)-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
CID 70583628
[2-[(8S,9S,10R,11S,13S,14S,17R)-17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2,2,2-trideuterioacetate
CID 169445818
(17R)-17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 121323590
[2-[(8S,9S,10R,13S,14S,17R)-17-butoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] cyclopropanecarboxylate
CID 22813974
[2-[(8S,9S,10R,11S,13S,14S,17R)-17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[3-[(dihydroxyamino)oxymethyl]phenyl]acetate
CID 89141266
[2-[(8S,9S,10R,11S,13S,14S,17R)-17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-nitrooxypropyl carbonate
CID 59801852
[2-[(8S,9S,10R,13S,14S,17R)-17-butoxycarbonyloxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
CID 22814047
[2-[(8S,9S,10R,13S,14S,17R)-11-hydroxy-17-methoxycarbonyloxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 22813958
[2-[(8R,9S,10R,11S,13S,14S,17R)-17-acetyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 126968833
[2-[(8S,9S,10R,11S,13S,14S,17R)-17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[(dihydroxyamino)oxymethyl]benzoate
CID 89141262
(8S,9S,10R,13S,14S,17R)-11-hydroxy-10,13-dimethyl-3-oxo-17-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 69053799

Frequently Asked Questions

What is the IUPAC name of [2-[(8S,9S,10R,11S,13S,14S,17R)-17-ethoxycarbonyloxy-10,13-dimethyl-3-oxo-11-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate?
The IUPAC name of [2-[(8S,9S,10R,11S,13S,14S,17R)-17-ethoxycarbonyloxy-10,13-dimethyl-3-oxo-11-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate (CID 155929110) is [2-[(8S,9S,10R,11S,13S,14S,17R)-17-ethoxycarbonyloxy-10,13-dimethyl-3-oxo-11-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate.
What is the SMILES notation for [2-[(8S,9S,10R,11S,13S,14S,17R)-17-ethoxycarbonyloxy-10,13-dimethyl-3-oxo-11-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate?
The canonical SMILES for [2-[(8S,9S,10R,11S,13S,14S,17R)-17-ethoxycarbonyloxy-10,13-dimethyl-3-oxo-11-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate is CCOC(=O)O[C@]1(C(=O)COC(=O)CC)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](OC(=O)CC)C[C@@]21C.
What is the InChIKey of [2-[(8S,9S,10R,11S,13S,14S,17R)-17-ethoxycarbonyloxy-10,13-dimethyl-3-oxo-11-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate?
The InChIKey is PHQHSRNVLNXLMH-NTPKLEHBSA-N. The full InChI is InChI=1S/C30H40O9/c1-6-24(33)37-17-23(32)30(39-27(35)36-8-3)14-12-21-20-10-9-18-15-19(31)11-13-28(18,4)26(20)22(16-29(21,30)5)38-25(34)7-2/h11,13,15,20-22,26H,6-10,12,14,16-17H2,1-5H3/t20-,21-,22-,26+,28-,29-,30-/m0/s1.
What are the key properties of [2-[(8S,9S,10R,11S,13S,14S,17R)-17-ethoxycarbonyloxy-10,13-dimethyl-3-oxo-11-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate?
[2-[(8S,9S,10R,11S,13S,14S,17R)-17-ethoxycarbonyloxy-10,13-dimethyl-3-oxo-11-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate has a molecular weight of 544.64 g/mol, XLogP of 4.66, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(8S,9S,10R,11S,13S,14S,17R)-17-ethoxycarbonyloxy-10,13-dimethyl-3-oxo-11-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate is sourced from PubChem (CID 155929110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).