(3S,5R,8S,9S,10S,13S,14S)-3-[3-(4-aminobutoxyimino)prop-1-enyl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol

C26H44N2O2 — CID 173317038

IUPAC(3S,5R,8S,9S,10S,13S,14S)-3-[3-(4-aminobutoxyimino)prop-1-enyl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
SMILESC[C@@]12CCC[C@H]1[C@@H]1CC[C@@H]3C[C@](O)(C=CC=NOCCCCN)CC[C@]3(C)[C@H]1CC2
InChIInChI=1S/C26H44N2O2/c1-24-11-5-7-22(24)21-9-8-20-19-26(29,12-6-17-28-30-18-4-3-16-27)15-14-25(20,2)23(21)10-13-24/h6,12,17,20-23,29H,3-5,7-11,13-16,18-19,27H2,1-2H3/t20-,21+,22+,23+,24+,25+,26+/m1/s1
InChIKeyUXTCBMMEPFEFRZ-JXFGHYCFSA-N
MW416.65 g/mol
LogP5.45
Rot. Bonds7

About (3S,5R,8S,9S,10S,13S,14S)-3-[3-(4-aminobutoxyimino)prop-1-enyl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol

(3S,5R,8S,9S,10S,13S,14S)-3-[3-(4-aminobutoxyimino)prop-1-enyl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 173317038) has the molecular formula C26H44N2O2 and a molecular weight of 416.65 g/mol. Its IUPAC name is (3S,5R,8S,9S,10S,13S,14S)-3-[3-(4-aminobutoxyimino)prop-1-enyl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3S,5R,8S,9S,10S,13S,14S)-3-[3-(4-aminobutoxyimino)prop-1-enyl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
PubChem CID173317038
Molecular FormulaC26H44N2O2
Molecular Weight416.65 g/mol
Exact Mass416.34
IUPAC Name(3S,5R,8S,9S,10S,13S,14S)-3-[3-(4-aminobutoxyimino)prop-1-enyl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
SMILESC[C@@]12CCC[C@H]1[C@@H]1CC[C@@H]3C[C@](O)(C=CC=NOCCCCN)CC[C@]3(C)[C@H]1CC2
InChIInChI=1S/C26H44N2O2/c1-24-11-5-7-22(24)21-9-8-20-19-26(29,12-6-17-28-30-18-4-3-16-27)15-14-25(20,2)23(21)10-13-24/h6,12,17,20-23,29H,3-5,7-11,13-16,18-19,27H2,1-2H3/t20-,21+,22+,23+,24+,25+,26+/m1/s1
InChIKeyUXTCBMMEPFEFRZ-JXFGHYCFSA-N
XLogP5.45
TPSA67.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.65
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,5R,8S,9S,10S,13S,14S)-3-[3-(4-aminobutoxyimino)prop-1-enyl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3S,5R,8S,9S,10S,13S,14S)-3-[3-(4-aminobutoxyimino)prop-1-enyl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol (CID 173317038) is (3S,5R,8S,9S,10S,13S,14S)-3-[3-(4-aminobutoxyimino)prop-1-enyl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3S,5R,8S,9S,10S,13S,14S)-3-[3-(4-aminobutoxyimino)prop-1-enyl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3S,5R,8S,9S,10S,13S,14S)-3-[3-(4-aminobutoxyimino)prop-1-enyl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol is C[C@@]12CCC[C@H]1[C@@H]1CC[C@@H]3C[C@](O)(C=CC=NOCCCCN)CC[C@]3(C)[C@H]1CC2.
What is the InChIKey of (3S,5R,8S,9S,10S,13S,14S)-3-[3-(4-aminobutoxyimino)prop-1-enyl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
The InChIKey is UXTCBMMEPFEFRZ-JXFGHYCFSA-N. The full InChI is InChI=1S/C26H44N2O2/c1-24-11-5-7-22(24)21-9-8-20-19-26(29,12-6-17-28-30-18-4-3-16-27)15-14-25(20,2)23(21)10-13-24/h6,12,17,20-23,29H,3-5,7-11,13-16,18-19,27H2,1-2H3/t20-,21+,22+,23+,24+,25+,26+/m1/s1.
What are the key properties of (3S,5R,8S,9S,10S,13S,14S)-3-[3-(4-aminobutoxyimino)prop-1-enyl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
(3S,5R,8S,9S,10S,13S,14S)-3-[3-(4-aminobutoxyimino)prop-1-enyl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 416.65 g/mol, XLogP of 5.45, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,8S,9S,10S,13S,14S)-3-[3-(4-aminobutoxyimino)prop-1-enyl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 173317038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).