(2,5-dihydroxypyrrol-1-yl) 5-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]pentanoate

C37H58N2O6 — CID 123495864

IUPAC(2,5-dihydroxypyrrol-1-yl) 5-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]pentanoate
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)NCCCCC(=O)On5c(O)ccc5O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C37H58N2O6/c1-24(2)9-8-10-25(3)29-14-15-30-28-13-12-26-23-27(18-20-36(26,4)31(28)19-21-37(29,30)5)44-35(43)38-22-7-6-11-34(42)45-39-32(40)16-17-33(39)41/h12,16-17,24-25,27-31,40-41H,6-11,13-15,18-23H2,1-5H3,(H,38,43)/t25-,27+,28+,29-,30+,31+,36+,37-/m1/s1
InChIKeyGQYFREMMZYQKGW-YBOXSPFXSA-N
MW626.88 g/mol
LogP8.16
Rot. Bonds12

About (2,5-dihydroxypyrrol-1-yl) 5-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]pentanoate

(2,5-dihydroxypyrrol-1-yl) 5-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]pentanoate (PubChem CID 123495864) has the molecular formula C37H58N2O6 and a molecular weight of 626.88 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 5-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]pentanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 5-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]pentanoate
PubChem CID123495864
Molecular FormulaC37H58N2O6
Molecular Weight626.88 g/mol
Exact Mass626.43
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 5-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]pentanoate
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)NCCCCC(=O)On5c(O)ccc5O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C37H58N2O6/c1-24(2)9-8-10-25(3)29-14-15-30-28-13-12-26-23-27(18-20-36(26,4)31(28)19-21-37(29,30)5)44-35(43)38-22-7-6-11-34(42)45-39-32(40)16-17-33(39)41/h12,16-17,24-25,27-31,40-41H,6-11,13-15,18-23H2,1-5H3,(H,38,43)/t25-,27+,28+,29-,30+,31+,36+,37-/m1/s1
InChIKeyGQYFREMMZYQKGW-YBOXSPFXSA-N
XLogP8.16
TPSA110.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.88
LogP ≤ 58.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2,5-dihydroxypyrrol-1-yl) 5-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]pentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 5-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]pentanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 5-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]pentanoate (CID 123495864) is (2,5-dihydroxypyrrol-1-yl) 5-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]pentanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 5-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]pentanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 5-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]pentanoate is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)NCCCCC(=O)On5c(O)ccc5O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 5-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]pentanoate?
The InChIKey is GQYFREMMZYQKGW-YBOXSPFXSA-N. The full InChI is InChI=1S/C37H58N2O6/c1-24(2)9-8-10-25(3)29-14-15-30-28-13-12-26-23-27(18-20-36(26,4)31(28)19-21-37(29,30)5)44-35(43)38-22-7-6-11-34(42)45-39-32(40)16-17-33(39)41/h12,16-17,24-25,27-31,40-41H,6-11,13-15,18-23H2,1-5H3,(H,38,43)/t25-,27+,28+,29-,30+,31+,36+,37-/m1/s1.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 5-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]pentanoate?
(2,5-dihydroxypyrrol-1-yl) 5-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]pentanoate has a molecular weight of 626.88 g/mol, XLogP of 8.16, 12 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) 5-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]pentanoate is sourced from PubChem (CID 123495864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).