(2,5-dihydroxypyrrol-1-yl) 2-[[(3S)-17-hydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]acetate

C25H35NO6 — CID 123772631

IUPAC(2,5-dihydroxypyrrol-1-yl) 2-[[(3S)-17-hydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]acetate
SMILESCC12CC[C@H](OCC(=O)On3c(O)ccc3O)C=C1CCC1C2CCC2(C)C(O)CCC12
InChIInChI=1S/C25H35NO6/c1-24-11-9-16(31-14-23(30)32-26-21(28)7-8-22(26)29)13-15(24)3-4-17-18-5-6-20(27)25(18,2)12-10-19(17)24/h7-8,13,16-20,27-29H,3-6,9-12,14H2,1-2H3/t16-,17?,18?,19?,20?,24?,25?/m0/s1
InChIKeyXGMPBBJVXHQTJB-AWKFWYQDSA-N
MW445.56 g/mol
LogP3.56
Rot. Bonds4

About (2,5-dihydroxypyrrol-1-yl) 2-[[(3S)-17-hydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]acetate

(2,5-dihydroxypyrrol-1-yl) 2-[[(3S)-17-hydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]acetate (PubChem CID 123772631) has the molecular formula C25H35NO6 and a molecular weight of 445.56 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 2-[[(3S)-17-hydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]acetate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 2-[[(3S)-17-hydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]acetate
PubChem CID123772631
Molecular FormulaC25H35NO6
Molecular Weight445.56 g/mol
Exact Mass445.25
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 2-[[(3S)-17-hydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]acetate
SMILESCC12CC[C@H](OCC(=O)On3c(O)ccc3O)C=C1CCC1C2CCC2(C)C(O)CCC12
InChIInChI=1S/C25H35NO6/c1-24-11-9-16(31-14-23(30)32-26-21(28)7-8-22(26)29)13-15(24)3-4-17-18-5-6-20(27)25(18,2)12-10-19(17)24/h7-8,13,16-20,27-29H,3-6,9-12,14H2,1-2H3/t16-,17?,18?,19?,20?,24?,25?/m0/s1
InChIKeyXGMPBBJVXHQTJB-AWKFWYQDSA-N
XLogP3.56
TPSA101.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2,5-dihydroxypyrrol-1-yl) 2-[[(3S)-17-hydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 2-[[(3S)-17-hydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]acetate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 2-[[(3S)-17-hydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]acetate (CID 123772631) is (2,5-dihydroxypyrrol-1-yl) 2-[[(3S)-17-hydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]acetate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 2-[[(3S)-17-hydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]acetate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 2-[[(3S)-17-hydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]acetate is CC12CC[C@H](OCC(=O)On3c(O)ccc3O)C=C1CCC1C2CCC2(C)C(O)CCC12.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 2-[[(3S)-17-hydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]acetate?
The InChIKey is XGMPBBJVXHQTJB-AWKFWYQDSA-N. The full InChI is InChI=1S/C25H35NO6/c1-24-11-9-16(31-14-23(30)32-26-21(28)7-8-22(26)29)13-15(24)3-4-17-18-5-6-20(27)25(18,2)12-10-19(17)24/h7-8,13,16-20,27-29H,3-6,9-12,14H2,1-2H3/t16-,17?,18?,19?,20?,24?,25?/m0/s1.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 2-[[(3S)-17-hydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]acetate?
(2,5-dihydroxypyrrol-1-yl) 2-[[(3S)-17-hydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]acetate has a molecular weight of 445.56 g/mol, XLogP of 3.56, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 2-[[(3S)-17-hydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]acetate is sourced from PubChem (CID 123772631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).