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

C25H43NO4 — CID 70049157

IUPAC(8R,9R,10S,13S,14R)-17-(3-aminopropoxy)-17-(1,3-dioxolan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-14-ol
SMILESC[C@]12CCCCC1CC[C@@H]1[C@H]2CC[C@]2(C)C(OCCCN)(C3OCCO3)CC[C@@]12O
InChIInChI=1S/C25H43NO4/c1-22-10-4-3-6-18(22)7-8-20-19(22)9-11-23(2)24(20,27)12-13-25(23,30-15-5-14-26)21-28-16-17-29-21/h18-21,27H,3-17,26H2,1-2H3/t18?,19-,20-,22+,23+,24-,25?/m1/s1
InChIKeyXWSKAQSDZSUIRV-PHMDSMIHSA-N
MW421.62 g/mol
LogP4.01
Rot. Bonds5

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

(8R,9R,10S,13S,14R)-17-(3-aminopropoxy)-17-(1,3-dioxolan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-14-ol (PubChem CID 70049157) has the molecular formula C25H43NO4 and a molecular weight of 421.62 g/mol. Its IUPAC name is (8R,9R,10S,13S,14R)-17-(3-aminopropoxy)-17-(1,3-dioxolan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-14-ol.

Molecular Properties

Compound Name(8R,9R,10S,13S,14R)-17-(3-aminopropoxy)-17-(1,3-dioxolan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-14-ol
PubChem CID70049157
Molecular FormulaC25H43NO4
Molecular Weight421.62 g/mol
Exact Mass421.32
IUPAC Name(8R,9R,10S,13S,14R)-17-(3-aminopropoxy)-17-(1,3-dioxolan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-14-ol
SMILESC[C@]12CCCCC1CC[C@@H]1[C@H]2CC[C@]2(C)C(OCCCN)(C3OCCO3)CC[C@@]12O
InChIInChI=1S/C25H43NO4/c1-22-10-4-3-6-18(22)7-8-20-19(22)9-11-23(2)24(20,27)12-13-25(23,30-15-5-14-26)21-28-16-17-29-21/h18-21,27H,3-17,26H2,1-2H3/t18?,19-,20-,22+,23+,24-,25?/m1/s1
InChIKeyXWSKAQSDZSUIRV-PHMDSMIHSA-N
XLogP4.01
TPSA73.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.62
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

(8R,9R,10S,13S,14R)-17-(furan-2-yl)-10,13-dimethyl-17-(2-pyrrolidin-1-ylethoxy)-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-14-ol
CID 67640146
(3S,5R,8R,9S,10S,13S,14S,17S)-3-(3-aminopropoxy)-17-(furan-3-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-14,17-diol
CID 22868533
(3R,5R,8R,9S,10S,13S,14S)-2-(1,3-dioxolan-2-yl)-3-(3-hydroxypropoxy)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-14-ol
CID 22855527
4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butan-1-ol;methanamine;methanol;3-methoxypropan-1-amine;propane
CID 144717367
(3S,5R,8R,9S,10S,13R,14S,17E)-17-[(2E)-2-(3-aminopropoxyimino)ethylidene]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,14-diol
CID 10501426
3-aminopropan-1-ol;(10S,17S)-10,13-dimethyl-17-propyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;ethane;propane
CID 145022139
1-[(8R,9S,10S,13R,14S,17S)-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 70610899
N'-[4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butyl]propane-1,3-diamine
CID 142116099
(5S,8R,9S,10S,13R,14S,17R)-17-(furan-3-yl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-14-ol
CID 67810665
(8R,9R,10S,13R,14R)-17-(furan-3-yl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-14-ol
CID 70044368
(3S,5R,8R,9S,10S,13S,14S,17S)-17-(furan-3-yl)-3,17-bis(3-hydroxypropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-14-ol
CID 70076439
1-[3-[(E)-[(8R,9R,10S,13S,14R)-3-(3-aminopropoxy)-14,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]methylideneamino]oxypropyl]guanidine
CID 176524439

Frequently Asked Questions

What is the IUPAC name of (8R,9R,10S,13S,14R)-17-(3-aminopropoxy)-17-(1,3-dioxolan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-14-ol?
The IUPAC name of (8R,9R,10S,13S,14R)-17-(3-aminopropoxy)-17-(1,3-dioxolan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-14-ol (CID 70049157) is (8R,9R,10S,13S,14R)-17-(3-aminopropoxy)-17-(1,3-dioxolan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-14-ol.
What is the SMILES notation for (8R,9R,10S,13S,14R)-17-(3-aminopropoxy)-17-(1,3-dioxolan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-14-ol?
The canonical SMILES for (8R,9R,10S,13S,14R)-17-(3-aminopropoxy)-17-(1,3-dioxolan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-14-ol is C[C@]12CCCCC1CC[C@@H]1[C@H]2CC[C@]2(C)C(OCCCN)(C3OCCO3)CC[C@@]12O.
What is the InChIKey of (8R,9R,10S,13S,14R)-17-(3-aminopropoxy)-17-(1,3-dioxolan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-14-ol?
The InChIKey is XWSKAQSDZSUIRV-PHMDSMIHSA-N. The full InChI is InChI=1S/C25H43NO4/c1-22-10-4-3-6-18(22)7-8-20-19(22)9-11-23(2)24(20,27)12-13-25(23,30-15-5-14-26)21-28-16-17-29-21/h18-21,27H,3-17,26H2,1-2H3/t18?,19-,20-,22+,23+,24-,25?/m1/s1.
What are the key properties of (8R,9R,10S,13S,14R)-17-(3-aminopropoxy)-17-(1,3-dioxolan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-14-ol?
(8R,9R,10S,13S,14R)-17-(3-aminopropoxy)-17-(1,3-dioxolan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-14-ol has a molecular weight of 421.62 g/mol, XLogP of 4.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9R,10S,13S,14R)-17-(3-aminopropoxy)-17-(1,3-dioxolan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-14-ol is sourced from PubChem (CID 70049157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).