tert-butyl N-[(3R,7S,16S,23R,36S)-8,11,28,31-tetramethyl-2,6,9,12,15,22,26,29,32,35-decaoxo-23-(phenylmethoxycarbonylamino)-7-propan-2-ylspiro[1,5,8,11,14,21,25,28,31,34-decazatricyclo[34.4.0.016,21]tetracontane-27,1'-cyclopropane]-3-yl]carbamate

C52H78N12O14 — CID 172506024

About tert-butyl N-[(3R,7S,16S,23R,36S)-8,11,28,31-tetramethyl-2,6,9,12,15,22,26,29,32,35-decaoxo-23-(phenylmethoxycarbonylamino)-7-propan-2-ylspiro[1,5,8,11,14,21,25,28,31,34-decazatricyclo[34.4.0.016,21]tetracontane-27,1'-cyclopropane]-3-yl]carbamate

tert-butyl N-[(3R,7S,16S,23R,36S)-8,11,28,31-tetramethyl-2,6,9,12,15,22,26,29,32,35-decaoxo-23-(phenylmethoxycarbonylamino)-7-propan-2-ylspiro[1,5,8,11,14,21,25,28,31,34-decazatricyclo[34.4.0.016,21]tetracontane-27,1'-cyclopropane]-3-yl]carbamate (PubChem CID 172506024) has the molecular formula C52H78N12O14 and a molecular weight of 1095.27 g/mol. Its IUPAC name is tert-butyl N-[(3R,7S,16S,23R,36S)-8,11,28,31-tetramethyl-2,6,9,12,15,22,26,29,32,35-decaoxo-23-(phenylmethoxycarbonylamino)-7-propan-2-ylspiro[1,5,8,11,14,21,25,28,31,34-decazatricyclo[34.4.0.016,21]tetracontane-27,1'-cyclopropane]-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3R,7S,16S,23R,36S)-8,11,28,31-tetramethyl-2,6,9,12,15,22,26,29,32,35-decaoxo-23-(phenylmethoxycarbonylamino)-7-propan-2-ylspiro[1,5,8,11,14,21,25,28,31,34-decazatricyclo[34.4.0.016,21]tetracontane-27,1'-cyclopropane]-3-yl]carbamate
• PubChem CID: 172506024
• Molecular Formula: C52H78N12O14
• Molecular Weight: 1095.27 g/mol
• Exact Mass: 1094.58
• IUPAC Name: tert-butyl N-[(3R,7S,16S,23R,36S)-8,11,28,31-tetramethyl-2,6,9,12,15,22,26,29,32,35-decaoxo-23-(phenylmethoxycarbonylamino)-7-propan-2-ylspiro[1,5,8,11,14,21,25,28,31,34-decazatricyclo[34.4.0.016,21]tetracontane-27,1'-cyclopropane]-3-yl]carbamate
• SMILES: CC(C)[C@H]1C(=O)NC[C@@H](NC(=O)OC(C)(C)C)C(=O)N2CCCC[C@H]2C(=O)NCC(=O)N(C)CC(=O)N(C)C2(CC2)C(=O)NC[C@@H](NC(=O)OCc2ccccc2)C(=O)N2CCCC[C@H]2C(=O)NCC(=O)N(C)CC(=O)N1C
• InChI: InChI=1S/C52H78N12O14/c1-32(2)42-45(71)53-25-34(58-50(76)78-51(3,4)5)46(72)63-23-15-13-19-36(63)43(69)55-28-39(66)60(7)30-41(68)62(9)52(21-22-52)48(74)56-26-35(57-49(75)77-31-33-17-11-10-12-18-33)47(73)64-24-16-14-20-37(64)44(70)54-27-38(65)59(6)29-40(67)61(42)8/h10-12,17-18,32,34-37,42H,13-16,19-31H2,1-9H3,(H,53,71)(H,54,70)(H,55,69)(H,56,74)(H,57,75)(H,58,76)/t34-,35-,36+,37+,42+/m1/s1
• InChIKey: KFBMAOIMCXWLAB-OIGSOYFNSA-N
• XLogP: -1.19
• TPSA: 314.92 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 5
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1095.27
LogP ≤ 5	-1.19
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,7S,16S,23R,36S)-8,11,28,31-tetramethyl-2,6,9,12,15,22,26,29,32,35-decaoxo-23-(phenylmethoxycarbonylamino)-7-propan-2-ylspiro[1,5,8,11,14,21,25,28,31,34-decazatricyclo[34.4.0.016,21]tetracontane-27,1'-cyclopropane]-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(3R,7S,16S,23R,36S)-8,11,28,31-tetramethyl-2,6,9,12,15,22,26,29,32,35-decaoxo-23-(phenylmethoxycarbonylamino)-7-propan-2-ylspiro[1,5,8,11,14,21,25,28,31,34-decazatricyclo[34.4.0.016,21]tetracontane-27,1'-cyclopropane]-3-yl]carbamate (CID 172506024) is tert-butyl N-[(3R,7S,16S,23R,36S)-8,11,28,31-tetramethyl-2,6,9,12,15,22,26,29,32,35-decaoxo-23-(phenylmethoxycarbonylamino)-7-propan-2-ylspiro[1,5,8,11,14,21,25,28,31,34-decazatricyclo[34.4.0.016,21]tetracontane-27,1'-cyclopropane]-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3R,7S,16S,23R,36S)-8,11,28,31-tetramethyl-2,6,9,12,15,22,26,29,32,35-decaoxo-23-(phenylmethoxycarbonylamino)-7-propan-2-ylspiro[1,5,8,11,14,21,25,28,31,34-decazatricyclo[34.4.0.016,21]tetracontane-27,1'-cyclopropane]-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3R,7S,16S,23R,36S)-8,11,28,31-tetramethyl-2,6,9,12,15,22,26,29,32,35-decaoxo-23-(phenylmethoxycarbonylamino)-7-propan-2-ylspiro[1,5,8,11,14,21,25,28,31,34-decazatricyclo[34.4.0.016,21]tetracontane-27,1'-cyclopropane]-3-yl]carbamate is CC(C)[C@H]1C(=O)NC[C@@H](NC(=O)OC(C)(C)C)C(=O)N2CCCC[C@H]2C(=O)NCC(=O)N(C)CC(=O)N(C)C2(CC2)C(=O)NC[C@@H](NC(=O)OCc2ccccc2)C(=O)N2CCCC[C@H]2C(=O)NCC(=O)N(C)CC(=O)N1C.

What is the InChIKey of tert-butyl N-[(3R,7S,16S,23R,36S)-8,11,28,31-tetramethyl-2,6,9,12,15,22,26,29,32,35-decaoxo-23-(phenylmethoxycarbonylamino)-7-propan-2-ylspiro[1,5,8,11,14,21,25,28,31,34-decazatricyclo[34.4.0.016,21]tetracontane-27,1'-cyclopropane]-3-yl]carbamate?

The InChIKey is KFBMAOIMCXWLAB-OIGSOYFNSA-N. The full InChI is InChI=1S/C52H78N12O14/c1-32(2)42-45(71)53-25-34(58-50(76)78-51(3,4)5)46(72)63-23-15-13-19-36(63)43(69)55-28-39(66)60(7)30-41(68)62(9)52(21-22-52)48(74)56-26-35(57-49(75)77-31-33-17-11-10-12-18-33)47(73)64-24-16-14-20-37(64)44(70)54-27-38(65)59(6)29-40(67)61(42)8/h10-12,17-18,32,34-37,42H,13-16,19-31H2,1-9H3,(H,53,71)(H,54,70)(H,55,69)(H,56,74)(H,57,75)(H,58,76)/t34-,35-,36+,37+,42+/m1/s1.

What are the key properties of tert-butyl N-[(3R,7S,16S,23R,36S)-8,11,28,31-tetramethyl-2,6,9,12,15,22,26,29,32,35-decaoxo-23-(phenylmethoxycarbonylamino)-7-propan-2-ylspiro[1,5,8,11,14,21,25,28,31,34-decazatricyclo[34.4.0.016,21]tetracontane-27,1'-cyclopropane]-3-yl]carbamate?

tert-butyl N-[(3R,7S,16S,23R,36S)-8,11,28,31-tetramethyl-2,6,9,12,15,22,26,29,32,35-decaoxo-23-(phenylmethoxycarbonylamino)-7-propan-2-ylspiro[1,5,8,11,14,21,25,28,31,34-decazatricyclo[34.4.0.016,21]tetracontane-27,1'-cyclopropane]-3-yl]carbamate has a molecular weight of 1095.27 g/mol, XLogP of -1.19, 5 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3R,7S,16S,23R,36S)-8,11,28,31-tetramethyl-2,6,9,12,15,22,26,29,32,35-decaoxo-23-(phenylmethoxycarbonylamino)-7-propan-2-ylspiro[1,5,8,11,14,21,25,28,31,34-decazatricyclo[34.4.0.016,21]tetracontane-27,1'-cyclopropane]-3-yl]carbamate is sourced from PubChem (CID 172506024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).