tert-butyl N-[(10S,16S,22S)-33-[2-[(4S)-2,2-dimethyloxan-4-yl]oxyethyl]-10-methoxy-12,12-dimethyl-15,21-dioxo-6-piperazin-1-yl-23-pyrrolidin-1-ium-1-ylidene-14,26-dioxa-8,20,33,34,35-pentazaoctacyclo[26.3.1.13,31.116,20.117,19.124,27.02,11.04,9]hexatriaconta-1(31),2,4(9),5,7,24,27(34),28(32),29-nonaen-22-yl]carbamate

C54H72N9O9+ — CID 176980207

About tert-butyl N-[(10S,16S,22S)-33-[2-[(4S)-2,2-dimethyloxan-4-yl]oxyethyl]-10-methoxy-12,12-dimethyl-15,21-dioxo-6-piperazin-1-yl-23-pyrrolidin-1-ium-1-ylidene-14,26-dioxa-8,20,33,34,35-pentazaoctacyclo[26.3.1.13,31.116,20.117,19.124,27.02,11.04,9]hexatriaconta-1(31),2,4(9),5,7,24,27(34),28(32),29-nonaen-22-yl]carbamate

tert-butyl N-[(10S,16S,22S)-33-[2-[(4S)-2,2-dimethyloxan-4-yl]oxyethyl]-10-methoxy-12,12-dimethyl-15,21-dioxo-6-piperazin-1-yl-23-pyrrolidin-1-ium-1-ylidene-14,26-dioxa-8,20,33,34,35-pentazaoctacyclo[26.3.1.13,31.116,20.117,19.124,27.02,11.04,9]hexatriaconta-1(31),2,4(9),5,7,24,27(34),28(32),29-nonaen-22-yl]carbamate (PubChem CID 176980207) has the molecular formula C54H72N9O9+ and a molecular weight of 991.22 g/mol. Its IUPAC name is tert-butyl N-[(10S,16S,22S)-33-[2-[(4S)-2,2-dimethyloxan-4-yl]oxyethyl]-10-methoxy-12,12-dimethyl-15,21-dioxo-6-piperazin-1-yl-23-pyrrolidin-1-ium-1-ylidene-14,26-dioxa-8,20,33,34,35-pentazaoctacyclo[26.3.1.13,31.116,20.117,19.124,27.02,11.04,9]hexatriaconta-1(31),2,4(9),5,7,24,27(34),28(32),29-nonaen-22-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(10S,16S,22S)-33-[2-[(4S)-2,2-dimethyloxan-4-yl]oxyethyl]-10-methoxy-12,12-dimethyl-15,21-dioxo-6-piperazin-1-yl-23-pyrrolidin-1-ium-1-ylidene-14,26-dioxa-8,20,33,34,35-pentazaoctacyclo[26.3.1.13,31.116,20.117,19.124,27.02,11.04,9]hexatriaconta-1(31),2,4(9),5,7,24,27(34),28(32),29-nonaen-22-yl]carbamate
• PubChem CID: 176980207
• Molecular Formula: C54H72N9O9+
• Molecular Weight: 991.22 g/mol
• Exact Mass: 990.54
• IUPAC Name: tert-butyl N-[(10S,16S,22S)-33-[2-[(4S)-2,2-dimethyloxan-4-yl]oxyethyl]-10-methoxy-12,12-dimethyl-15,21-dioxo-6-piperazin-1-yl-23-pyrrolidin-1-ium-1-ylidene-14,26-dioxa-8,20,33,34,35-pentazaoctacyclo[26.3.1.13,31.116,20.117,19.124,27.02,11.04,9]hexatriaconta-1(31),2,4(9),5,7,24,27(34),28(32),29-nonaen-22-yl]carbamate
• SMILES: CO[C@@H]1c2ncc(N3CCNCC3)cc2-c2c3c4cc(ccc4n2CCO[C@H]2CCOC(C)(C)C2)-c2nc(co2)C(=[N+]2CCCC2)[C@H](NC(=O)OC(C)(C)C)C(=O)N2N[C@H](C(=O)OCC(C)(C)C31)C1CC2C1
• InChI: InChI=1S/C54H71N9O9/c1-52(2,3)72-51(66)58-44-46(61-16-9-10-17-61)38-29-69-48(57-38)31-11-12-39-36(25-31)40-41(53(4,5)30-70-50(65)42-32-23-33(24-32)63(59-42)49(44)64)47(67-8)43-37(26-34(28-56-43)60-18-14-55-15-19-60)45(40)62(39)20-22-68-35-13-21-71-54(6,7)27-35/h11-12,25-26,28-29,32-33,35,41-42,44,47,55,59H,9-10,13-24,27,30H2,1-8H3/p+1/t32?,33?,35-,41?,42-,44-,47-/m0/s1
• InChIKey: KRUJSIBBGXALBL-FBUDCKCHSA-O
• XLogP: 6.09
• TPSA: 186.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 7
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	991.22
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(10S,16S,22S)-33-[2-[(4S)-2,2-dimethyloxan-4-yl]oxyethyl]-10-methoxy-12,12-dimethyl-15,21-dioxo-6-piperazin-1-yl-23-pyrrolidin-1-ium-1-ylidene-14,26-dioxa-8,20,33,34,35-pentazaoctacyclo[26.3.1.13,31.116,20.117,19.124,27.02,11.04,9]hexatriaconta-1(31),2,4(9),5,7,24,27(34),28(32),29-nonaen-22-yl]carbamate?

The IUPAC name of tert-butyl N-[(10S,16S,22S)-33-[2-[(4S)-2,2-dimethyloxan-4-yl]oxyethyl]-10-methoxy-12,12-dimethyl-15,21-dioxo-6-piperazin-1-yl-23-pyrrolidin-1-ium-1-ylidene-14,26-dioxa-8,20,33,34,35-pentazaoctacyclo[26.3.1.13,31.116,20.117,19.124,27.02,11.04,9]hexatriaconta-1(31),2,4(9),5,7,24,27(34),28(32),29-nonaen-22-yl]carbamate (CID 176980207) is tert-butyl N-[(10S,16S,22S)-33-[2-[(4S)-2,2-dimethyloxan-4-yl]oxyethyl]-10-methoxy-12,12-dimethyl-15,21-dioxo-6-piperazin-1-yl-23-pyrrolidin-1-ium-1-ylidene-14,26-dioxa-8,20,33,34,35-pentazaoctacyclo[26.3.1.13,31.116,20.117,19.124,27.02,11.04,9]hexatriaconta-1(31),2,4(9),5,7,24,27(34),28(32),29-nonaen-22-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(10S,16S,22S)-33-[2-[(4S)-2,2-dimethyloxan-4-yl]oxyethyl]-10-methoxy-12,12-dimethyl-15,21-dioxo-6-piperazin-1-yl-23-pyrrolidin-1-ium-1-ylidene-14,26-dioxa-8,20,33,34,35-pentazaoctacyclo[26.3.1.13,31.116,20.117,19.124,27.02,11.04,9]hexatriaconta-1(31),2,4(9),5,7,24,27(34),28(32),29-nonaen-22-yl]carbamate?

The canonical SMILES for tert-butyl N-[(10S,16S,22S)-33-[2-[(4S)-2,2-dimethyloxan-4-yl]oxyethyl]-10-methoxy-12,12-dimethyl-15,21-dioxo-6-piperazin-1-yl-23-pyrrolidin-1-ium-1-ylidene-14,26-dioxa-8,20,33,34,35-pentazaoctacyclo[26.3.1.13,31.116,20.117,19.124,27.02,11.04,9]hexatriaconta-1(31),2,4(9),5,7,24,27(34),28(32),29-nonaen-22-yl]carbamate is CO[C@@H]1c2ncc(N3CCNCC3)cc2-c2c3c4cc(ccc4n2CCO[C@H]2CCOC(C)(C)C2)-c2nc(co2)C(=[N+]2CCCC2)[C@H](NC(=O)OC(C)(C)C)C(=O)N2N[C@H](C(=O)OCC(C)(C)C31)C1CC2C1.

What is the InChIKey of tert-butyl N-[(10S,16S,22S)-33-[2-[(4S)-2,2-dimethyloxan-4-yl]oxyethyl]-10-methoxy-12,12-dimethyl-15,21-dioxo-6-piperazin-1-yl-23-pyrrolidin-1-ium-1-ylidene-14,26-dioxa-8,20,33,34,35-pentazaoctacyclo[26.3.1.13,31.116,20.117,19.124,27.02,11.04,9]hexatriaconta-1(31),2,4(9),5,7,24,27(34),28(32),29-nonaen-22-yl]carbamate?

The InChIKey is KRUJSIBBGXALBL-FBUDCKCHSA-O. The full InChI is InChI=1S/C54H71N9O9/c1-52(2,3)72-51(66)58-44-46(61-16-9-10-17-61)38-29-69-48(57-38)31-11-12-39-36(25-31)40-41(53(4,5)30-70-50(65)42-32-23-33(24-32)63(59-42)49(44)64)47(67-8)43-37(26-34(28-56-43)60-18-14-55-15-19-60)45(40)62(39)20-22-68-35-13-21-71-54(6,7)27-35/h11-12,25-26,28-29,32-33,35,41-42,44,47,55,59H,9-10,13-24,27,30H2,1-8H3/p+1/t32?,33?,35-,41?,42-,44-,47-/m0/s1.

What are the key properties of tert-butyl N-[(10S,16S,22S)-33-[2-[(4S)-2,2-dimethyloxan-4-yl]oxyethyl]-10-methoxy-12,12-dimethyl-15,21-dioxo-6-piperazin-1-yl-23-pyrrolidin-1-ium-1-ylidene-14,26-dioxa-8,20,33,34,35-pentazaoctacyclo[26.3.1.13,31.116,20.117,19.124,27.02,11.04,9]hexatriaconta-1(31),2,4(9),5,7,24,27(34),28(32),29-nonaen-22-yl]carbamate?

tert-butyl N-[(10S,16S,22S)-33-[2-[(4S)-2,2-dimethyloxan-4-yl]oxyethyl]-10-methoxy-12,12-dimethyl-15,21-dioxo-6-piperazin-1-yl-23-pyrrolidin-1-ium-1-ylidene-14,26-dioxa-8,20,33,34,35-pentazaoctacyclo[26.3.1.13,31.116,20.117,19.124,27.02,11.04,9]hexatriaconta-1(31),2,4(9),5,7,24,27(34),28(32),29-nonaen-22-yl]carbamate has a molecular weight of 991.22 g/mol, XLogP of 6.09, 7 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(10S,16S,22S)-33-[2-[(4S)-2,2-dimethyloxan-4-yl]oxyethyl]-10-methoxy-12,12-dimethyl-15,21-dioxo-6-piperazin-1-yl-23-pyrrolidin-1-ium-1-ylidene-14,26-dioxa-8,20,33,34,35-pentazaoctacyclo[26.3.1.13,31.116,20.117,19.124,27.02,11.04,9]hexatriaconta-1(31),2,4(9),5,7,24,27(34),28(32),29-nonaen-22-yl]carbamate is sourced from PubChem (CID 176980207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).