tert-butyl N-[(3S,8R,9S,10S,13S,14S,17Z)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]carbamate

C26H43NO2 — CID 141399986

IUPACtert-butyl N-[(3S,8R,9S,10S,13S,14S,17Z)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]carbamate
SMILESC/C=C1/CC[C@H]2[C@@H]3CCC4C[C@@H](NC(=O)OC(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C26H43NO2/c1-7-17-9-11-21-20-10-8-18-16-19(27-23(28)29-24(2,3)4)12-14-26(18,6)22(20)13-15-25(17,21)5/h7,18-22H,8-16H2,1-6H3,(H,27,28)/b17-7-/t18?,19-,20-,21-,22-,25+,26-/m0/s1
InChIKeyBPLVEEFPAHOGSW-ZMDSPGRSSA-N
MW401.64 g/mol
LogP6.87
Rot. Bonds1

About tert-butyl N-[(3S,8R,9S,10S,13S,14S,17Z)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]carbamate

tert-butyl N-[(3S,8R,9S,10S,13S,14S,17Z)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]carbamate (PubChem CID 141399986) has the molecular formula C26H43NO2 and a molecular weight of 401.64 g/mol. Its IUPAC name is tert-butyl N-[(3S,8R,9S,10S,13S,14S,17Z)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,8R,9S,10S,13S,14S,17Z)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]carbamate
PubChem CID141399986
Molecular FormulaC26H43NO2
Molecular Weight401.64 g/mol
Exact Mass401.33
IUPAC Nametert-butyl N-[(3S,8R,9S,10S,13S,14S,17Z)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]carbamate
SMILESC/C=C1/CC[C@H]2[C@@H]3CCC4C[C@@H](NC(=O)OC(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C26H43NO2/c1-7-17-9-11-21-20-10-8-18-16-19(27-23(28)29-24(2,3)4)12-14-26(18,6)22(20)13-15-25(17,21)5/h7,18-22H,8-16H2,1-6H3,(H,27,28)/b17-7-/t18?,19-,20-,21-,22-,25+,26-/m0/s1
InChIKeyBPLVEEFPAHOGSW-ZMDSPGRSSA-N
XLogP6.87
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.64
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(3S,8R,9S,10S,13S,14S,17Z)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]carbamate with MolForge

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Related Compounds

[(5S,17E)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 45043881
[(3S,5R,8R,9S,10S,13S,14S,17E)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 99566192
[(3R,5S,8R,9S,10S,13S,14R,17E)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 125027812
[(3R,5S,8R,9S,10S,13R,14R,17E)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 125027815
[(3S,5S,8S,9R,10S,13R,14S,17E)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11867799
[(3S,5S,8S,9R,10S,13S,14R,17Z)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 124915080
(5R,10S,13S)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 54185399
(3R,5S,8R,9S,10S,13S,14R,17Z)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 18653145
(5R,10S,13S,17Z)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 59976913
(3R,5R,8R,9S,10S,13S,14R,17Z)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 68516959
[(3R,5R,8R,9S,10S,13S,14S)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate
CID 176732186
(3R,5S,8R,9S,10S,13S,14S,17Z)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-amine
CID 6912330

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,8R,9S,10S,13S,14S,17Z)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,8R,9S,10S,13S,14S,17Z)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]carbamate (CID 141399986) is tert-butyl N-[(3S,8R,9S,10S,13S,14S,17Z)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,8R,9S,10S,13S,14S,17Z)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,8R,9S,10S,13S,14S,17Z)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]carbamate is C/C=C1/CC[C@H]2[C@@H]3CCC4C[C@@H](NC(=O)OC(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of tert-butyl N-[(3S,8R,9S,10S,13S,14S,17Z)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]carbamate?
The InChIKey is BPLVEEFPAHOGSW-ZMDSPGRSSA-N. The full InChI is InChI=1S/C26H43NO2/c1-7-17-9-11-21-20-10-8-18-16-19(27-23(28)29-24(2,3)4)12-14-26(18,6)22(20)13-15-25(17,21)5/h7,18-22H,8-16H2,1-6H3,(H,27,28)/b17-7-/t18?,19-,20-,21-,22-,25+,26-/m0/s1.
What are the key properties of tert-butyl N-[(3S,8R,9S,10S,13S,14S,17Z)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]carbamate?
tert-butyl N-[(3S,8R,9S,10S,13S,14S,17Z)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]carbamate has a molecular weight of 401.64 g/mol, XLogP of 6.87, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,8R,9S,10S,13S,14S,17Z)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]carbamate is sourced from PubChem (CID 141399986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).