(3S,8R,9S,10R,13S,14S,17S)-3-(2,3-diaminopropoxy)-17-(furan-3-yl)-10,13-dimethyl-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-14,17-diol

C26H40N2O4 — CID 67639800

IUPAC(3S,8R,9S,10R,13S,14S,17S)-3-(2,3-diaminopropoxy)-17-(furan-3-yl)-10,13-dimethyl-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-14,17-diol
SMILESC[C@]12CC[C@H]3[C@@H](CCC4=C[C@@H](OCC(N)CN)CC[C@@]43C)[C@@]1(O)CC[C@]2(O)c1ccoc1
InChIInChI=1S/C26H40N2O4/c1-23-8-5-20(32-16-19(28)14-27)13-17(23)3-4-22-21(23)6-9-24(2)25(29,10-11-26(22,24)30)18-7-12-31-15-18/h7,12-13,15,19-22,29-30H,3-6,8-11,14,16,27-28H2,1-2H3/t19?,20-,21-,22+,23-,24+,25-,26-/m0/s1
InChIKeyMJITVCPOKWXVFP-RUJDWXGDSA-N
MW444.62 g/mol
LogP3.22
Rot. Bonds5

About (3S,8R,9S,10R,13S,14S,17S)-3-(2,3-diaminopropoxy)-17-(furan-3-yl)-10,13-dimethyl-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-14,17-diol

(3S,8R,9S,10R,13S,14S,17S)-3-(2,3-diaminopropoxy)-17-(furan-3-yl)-10,13-dimethyl-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-14,17-diol (PubChem CID 67639800) has the molecular formula C26H40N2O4 and a molecular weight of 444.62 g/mol. Its IUPAC name is (3S,8R,9S,10R,13S,14S,17S)-3-(2,3-diaminopropoxy)-17-(furan-3-yl)-10,13-dimethyl-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-14,17-diol.

Molecular Properties

Compound Name(3S,8R,9S,10R,13S,14S,17S)-3-(2,3-diaminopropoxy)-17-(furan-3-yl)-10,13-dimethyl-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-14,17-diol
PubChem CID67639800
Molecular FormulaC26H40N2O4
Molecular Weight444.62 g/mol
Exact Mass444.30
IUPAC Name(3S,8R,9S,10R,13S,14S,17S)-3-(2,3-diaminopropoxy)-17-(furan-3-yl)-10,13-dimethyl-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-14,17-diol
SMILESC[C@]12CC[C@H]3[C@@H](CCC4=C[C@@H](OCC(N)CN)CC[C@@]43C)[C@@]1(O)CC[C@]2(O)c1ccoc1
InChIInChI=1S/C26H40N2O4/c1-23-8-5-20(32-16-19(28)14-27)13-17(23)3-4-22-21(23)6-9-24(2)25(29,10-11-26(22,24)30)18-7-12-31-15-18/h7,12-13,15,19-22,29-30H,3-6,8-11,14,16,27-28H2,1-2H3/t19?,20-,21-,22+,23-,24+,25-,26-/m0/s1
InChIKeyMJITVCPOKWXVFP-RUJDWXGDSA-N
XLogP3.22
TPSA114.87 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.62
LogP ≤ 53.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3S,8R,9S,10R,13S,14S,17S)-3-(2,3-diaminopropoxy)-17-(furan-3-yl)-10,13-dimethyl-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-14,17-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,8R,9S,10R,13S,14S,17S)-3-(2,3-diaminopropoxy)-17-(furan-3-yl)-10,13-dimethyl-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-14,17-diol?
The IUPAC name of (3S,8R,9S,10R,13S,14S,17S)-3-(2,3-diaminopropoxy)-17-(furan-3-yl)-10,13-dimethyl-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-14,17-diol (CID 67639800) is (3S,8R,9S,10R,13S,14S,17S)-3-(2,3-diaminopropoxy)-17-(furan-3-yl)-10,13-dimethyl-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-14,17-diol.
What is the SMILES notation for (3S,8R,9S,10R,13S,14S,17S)-3-(2,3-diaminopropoxy)-17-(furan-3-yl)-10,13-dimethyl-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-14,17-diol?
The canonical SMILES for (3S,8R,9S,10R,13S,14S,17S)-3-(2,3-diaminopropoxy)-17-(furan-3-yl)-10,13-dimethyl-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-14,17-diol is C[C@]12CC[C@H]3[C@@H](CCC4=C[C@@H](OCC(N)CN)CC[C@@]43C)[C@@]1(O)CC[C@]2(O)c1ccoc1.
What is the InChIKey of (3S,8R,9S,10R,13S,14S,17S)-3-(2,3-diaminopropoxy)-17-(furan-3-yl)-10,13-dimethyl-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-14,17-diol?
The InChIKey is MJITVCPOKWXVFP-RUJDWXGDSA-N. The full InChI is InChI=1S/C26H40N2O4/c1-23-8-5-20(32-16-19(28)14-27)13-17(23)3-4-22-21(23)6-9-24(2)25(29,10-11-26(22,24)30)18-7-12-31-15-18/h7,12-13,15,19-22,29-30H,3-6,8-11,14,16,27-28H2,1-2H3/t19?,20-,21-,22+,23-,24+,25-,26-/m0/s1.
What are the key properties of (3S,8R,9S,10R,13S,14S,17S)-3-(2,3-diaminopropoxy)-17-(furan-3-yl)-10,13-dimethyl-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-14,17-diol?
(3S,8R,9S,10R,13S,14S,17S)-3-(2,3-diaminopropoxy)-17-(furan-3-yl)-10,13-dimethyl-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-14,17-diol has a molecular weight of 444.62 g/mol, XLogP of 3.22, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8R,9S,10R,13S,14S,17S)-3-(2,3-diaminopropoxy)-17-(furan-3-yl)-10,13-dimethyl-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-14,17-diol is sourced from PubChem (CID 67639800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).