(1R,9S,10R,12S,27S)-18-cyclopentyloxy-19-hydroxy-9-[[(7R)-4-hydroxy-8,9-dihydro-7H-benzo[7]annulen-7-yl]methyl]-12,25-bis(2-hydroxyethyl)-31-aza-5,33-diazanidaheptacyclo[25.6.2.116,20.122,26.02,10.04,8.028,32]heptatriaconta-2,4(8),6,16(37),17,19,22(36),23,25,28(32),29-undecaene-11,13-dione

C55H59N3O7-2 — CID 162795420

About (1R,9S,10R,12S,27S)-18-cyclopentyloxy-19-hydroxy-9-[[(7R)-4-hydroxy-8,9-dihydro-7H-benzo[7]annulen-7-yl]methyl]-12,25-bis(2-hydroxyethyl)-31-aza-5,33-diazanidaheptacyclo[25.6.2.116,20.122,26.02,10.04,8.028,32]heptatriaconta-2,4(8),6,16(37),17,19,22(36),23,25,28(32),29-undecaene-11,13-dione

(1R,9S,10R,12S,27S)-18-cyclopentyloxy-19-hydroxy-9-[[(7R)-4-hydroxy-8,9-dihydro-7H-benzo[7]annulen-7-yl]methyl]-12,25-bis(2-hydroxyethyl)-31-aza-5,33-diazanidaheptacyclo[25.6.2.116,20.122,26.02,10.04,8.028,32]heptatriaconta-2,4(8),6,16(37),17,19,22(36),23,25,28(32),29-undecaene-11,13-dione (PubChem CID 162795420) has the molecular formula C55H59N3O7-2 and a molecular weight of 874.09 g/mol. Its IUPAC name is (1R,9S,10R,12S,27S)-18-cyclopentyloxy-19-hydroxy-9-[[(7R)-4-hydroxy-8,9-dihydro-7H-benzo[7]annulen-7-yl]methyl]-12,25-bis(2-hydroxyethyl)-31-aza-5,33-diazanidaheptacyclo[25.6.2.116,20.122,26.02,10.04,8.028,32]heptatriaconta-2,4(8),6,16(37),17,19,22(36),23,25,28(32),29-undecaene-11,13-dione.

Molecular Properties

• Compound Name: (1R,9S,10R,12S,27S)-18-cyclopentyloxy-19-hydroxy-9-[[(7R)-4-hydroxy-8,9-dihydro-7H-benzo[7]annulen-7-yl]methyl]-12,25-bis(2-hydroxyethyl)-31-aza-5,33-diazanidaheptacyclo[25.6.2.116,20.122,26.02,10.04,8.028,32]heptatriaconta-2,4(8),6,16(37),17,19,22(36),23,25,28(32),29-undecaene-11,13-dione
• PubChem CID: 162795420
• Molecular Formula: C55H59N3O7-2
• Molecular Weight: 874.09 g/mol
• Exact Mass: 873.44
• IUPAC Name: (1R,9S,10R,12S,27S)-18-cyclopentyloxy-19-hydroxy-9-[[(7R)-4-hydroxy-8,9-dihydro-7H-benzo[7]annulen-7-yl]methyl]-12,25-bis(2-hydroxyethyl)-31-aza-5,33-diazanidaheptacyclo[25.6.2.116,20.122,26.02,10.04,8.028,32]heptatriaconta-2,4(8),6,16(37),17,19,22(36),23,25,28(32),29-undecaene-11,13-dione
• SMILES: O=C1CCc2cc(c(O)c(OC3CCCC3)c2)Cc2ccc(CCO)c(c2)[C@@H]2CC[C@@H]([N-]c3[nH]ccc32)C2=Cc3[n-]ccc3[C@@H](C[C@@H]3C=Cc4c(O)cccc4CC3)[C@H]2C(=O)[C@H]1CCO
• InChI: InChI=1S/C55H59N3O7/c59-24-20-36-13-9-33-26-37-27-34(30-51(53(37)63)65-38-5-1-2-6-38)11-17-50(62)43(21-25-60)54(64)52-45(28-32-8-12-35-4-3-7-49(61)39(35)14-10-32)41-18-22-56-48(41)31-46(52)47-16-15-40(44(36)29-33)42-19-23-57-55(42)58-47/h3-4,7,9-10,13-14,18-19,22-23,27,29-32,38,40,43,45,47,52,57,59-61,63H,1-2,5-6,8,11-12,15-17,20-21,24-26,28H2/q-2/t32-,40+,43-,45+,47+,52+/m0/s1
• InChIKey: VBRVSQWGJZMCDU-WMIBKXLJSA-N
• XLogP: 9.68
• TPSA: 168.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	874.09
LogP ≤ 5	9.68
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,9S,10R,12S,27S)-18-cyclopentyloxy-19-hydroxy-9-[[(7R)-4-hydroxy-8,9-dihydro-7H-benzo[7]annulen-7-yl]methyl]-12,25-bis(2-hydroxyethyl)-31-aza-5,33-diazanidaheptacyclo[25.6.2.116,20.122,26.02,10.04,8.028,32]heptatriaconta-2,4(8),6,16(37),17,19,22(36),23,25,28(32),29-undecaene-11,13-dione?

The IUPAC name of (1R,9S,10R,12S,27S)-18-cyclopentyloxy-19-hydroxy-9-[[(7R)-4-hydroxy-8,9-dihydro-7H-benzo[7]annulen-7-yl]methyl]-12,25-bis(2-hydroxyethyl)-31-aza-5,33-diazanidaheptacyclo[25.6.2.116,20.122,26.02,10.04,8.028,32]heptatriaconta-2,4(8),6,16(37),17,19,22(36),23,25,28(32),29-undecaene-11,13-dione (CID 162795420) is (1R,9S,10R,12S,27S)-18-cyclopentyloxy-19-hydroxy-9-[[(7R)-4-hydroxy-8,9-dihydro-7H-benzo[7]annulen-7-yl]methyl]-12,25-bis(2-hydroxyethyl)-31-aza-5,33-diazanidaheptacyclo[25.6.2.116,20.122,26.02,10.04,8.028,32]heptatriaconta-2,4(8),6,16(37),17,19,22(36),23,25,28(32),29-undecaene-11,13-dione.

What is the SMILES notation for (1R,9S,10R,12S,27S)-18-cyclopentyloxy-19-hydroxy-9-[[(7R)-4-hydroxy-8,9-dihydro-7H-benzo[7]annulen-7-yl]methyl]-12,25-bis(2-hydroxyethyl)-31-aza-5,33-diazanidaheptacyclo[25.6.2.116,20.122,26.02,10.04,8.028,32]heptatriaconta-2,4(8),6,16(37),17,19,22(36),23,25,28(32),29-undecaene-11,13-dione?

The canonical SMILES for (1R,9S,10R,12S,27S)-18-cyclopentyloxy-19-hydroxy-9-[[(7R)-4-hydroxy-8,9-dihydro-7H-benzo[7]annulen-7-yl]methyl]-12,25-bis(2-hydroxyethyl)-31-aza-5,33-diazanidaheptacyclo[25.6.2.116,20.122,26.02,10.04,8.028,32]heptatriaconta-2,4(8),6,16(37),17,19,22(36),23,25,28(32),29-undecaene-11,13-dione is O=C1CCc2cc(c(O)c(OC3CCCC3)c2)Cc2ccc(CCO)c(c2)[C@@H]2CC[C@@H]([N-]c3[nH]ccc32)C2=Cc3[n-]ccc3[C@@H](C[C@@H]3C=Cc4c(O)cccc4CC3)[C@H]2C(=O)[C@H]1CCO.

What is the InChIKey of (1R,9S,10R,12S,27S)-18-cyclopentyloxy-19-hydroxy-9-[[(7R)-4-hydroxy-8,9-dihydro-7H-benzo[7]annulen-7-yl]methyl]-12,25-bis(2-hydroxyethyl)-31-aza-5,33-diazanidaheptacyclo[25.6.2.116,20.122,26.02,10.04,8.028,32]heptatriaconta-2,4(8),6,16(37),17,19,22(36),23,25,28(32),29-undecaene-11,13-dione?

The InChIKey is VBRVSQWGJZMCDU-WMIBKXLJSA-N. The full InChI is InChI=1S/C55H59N3O7/c59-24-20-36-13-9-33-26-37-27-34(30-51(53(37)63)65-38-5-1-2-6-38)11-17-50(62)43(21-25-60)54(64)52-45(28-32-8-12-35-4-3-7-49(61)39(35)14-10-32)41-18-22-56-48(41)31-46(52)47-16-15-40(44(36)29-33)42-19-23-57-55(42)58-47/h3-4,7,9-10,13-14,18-19,22-23,27,29-32,38,40,43,45,47,52,57,59-61,63H,1-2,5-6,8,11-12,15-17,20-21,24-26,28H2/q-2/t32-,40+,43-,45+,47+,52+/m0/s1.

What are the key properties of (1R,9S,10R,12S,27S)-18-cyclopentyloxy-19-hydroxy-9-[[(7R)-4-hydroxy-8,9-dihydro-7H-benzo[7]annulen-7-yl]methyl]-12,25-bis(2-hydroxyethyl)-31-aza-5,33-diazanidaheptacyclo[25.6.2.116,20.122,26.02,10.04,8.028,32]heptatriaconta-2,4(8),6,16(37),17,19,22(36),23,25,28(32),29-undecaene-11,13-dione?

(1R,9S,10R,12S,27S)-18-cyclopentyloxy-19-hydroxy-9-[[(7R)-4-hydroxy-8,9-dihydro-7H-benzo[7]annulen-7-yl]methyl]-12,25-bis(2-hydroxyethyl)-31-aza-5,33-diazanidaheptacyclo[25.6.2.116,20.122,26.02,10.04,8.028,32]heptatriaconta-2,4(8),6,16(37),17,19,22(36),23,25,28(32),29-undecaene-11,13-dione has a molecular weight of 874.09 g/mol, XLogP of 9.68, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9S,10R,12S,27S)-18-cyclopentyloxy-19-hydroxy-9-[[(7R)-4-hydroxy-8,9-dihydro-7H-benzo[7]annulen-7-yl]methyl]-12,25-bis(2-hydroxyethyl)-31-aza-5,33-diazanidaheptacyclo[25.6.2.116,20.122,26.02,10.04,8.028,32]heptatriaconta-2,4(8),6,16(37),17,19,22(36),23,25,28(32),29-undecaene-11,13-dione is sourced from PubChem (CID 162795420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).