benzyl N-[(2S)-1-[[(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]amino]-1-oxopropan-2-yl]carbamate

C29H36N2O4 — CID 102351403

IUPACbenzyl N-[(2S)-1-[[(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]amino]-1-oxopropan-2-yl]carbamate
SMILESC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C
InChIInChI=1S/C29H36N2O4/c1-18(30-28(34)35-17-19-6-4-3-5-7-19)27(33)31-26-13-12-25-24-10-8-20-16-21(32)9-11-22(20)23(24)14-15-29(25,26)2/h3-7,9,11,16,18,23-26,32H,8,10,12-15,17H2,1-2H3,(H,30,34)(H,31,33)/t18-,23+,24+,25-,26-,29-/m0/s1
InChIKeyVUSKVVQUFCEYLS-MDABYZBOSA-N
MW476.62 g/mol
LogP5.05
Rot. Bonds5

About benzyl N-[(2S)-1-[[(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]amino]-1-oxopropan-2-yl]carbamate

benzyl N-[(2S)-1-[[(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 102351403) has the molecular formula C29H36N2O4 and a molecular weight of 476.62 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]amino]-1-oxopropan-2-yl]carbamate
PubChem CID102351403
Molecular FormulaC29H36N2O4
Molecular Weight476.62 g/mol
Exact Mass476.27
IUPAC Namebenzyl N-[(2S)-1-[[(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]amino]-1-oxopropan-2-yl]carbamate
SMILESC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C
InChIInChI=1S/C29H36N2O4/c1-18(30-28(34)35-17-19-6-4-3-5-7-19)27(33)31-26-13-12-25-24-10-8-20-16-21(32)9-11-22(20)23(24)14-15-29(25,26)2/h3-7,9,11,16,18,23-26,32H,8,10,12-15,17H2,1-2H3,(H,30,34)(H,31,33)/t18-,23+,24+,25-,26-,29-/m0/s1
InChIKeyVUSKVVQUFCEYLS-MDABYZBOSA-N
XLogP5.05
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.62
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze benzyl N-[(2S)-1-[[(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]amino]-1-oxopropan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]amino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[[(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]amino]-1-oxopropan-2-yl]carbamate (CID 102351403) is benzyl N-[(2S)-1-[[(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]amino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[[(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]amino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[[(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]amino]-1-oxopropan-2-yl]carbamate is C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C.
What is the InChIKey of benzyl N-[(2S)-1-[[(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is VUSKVVQUFCEYLS-MDABYZBOSA-N. The full InChI is InChI=1S/C29H36N2O4/c1-18(30-28(34)35-17-19-6-4-3-5-7-19)27(33)31-26-13-12-25-24-10-8-20-16-21(32)9-11-22(20)23(24)14-15-29(25,26)2/h3-7,9,11,16,18,23-26,32H,8,10,12-15,17H2,1-2H3,(H,30,34)(H,31,33)/t18-,23+,24+,25-,26-,29-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[[(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]amino]-1-oxopropan-2-yl]carbamate?
benzyl N-[(2S)-1-[[(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 476.62 g/mol, XLogP of 5.05, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[[(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 102351403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).