(3S,6S,9S,12R,15S,18S,19R,22S,25S,28S,31S)-3,9-bis[(2R)-butan-2-yl]-7,12,13,18,23,25,29-heptamethyl-28-(2-methylpropyl)-19-pent-4-ynyl-6,15,22-tri(propan-2-yl)-16-oxa-1,4,7,10,13,20,23,26,29-nonazabicyclo[29.3.0]tetratriacontane-2,5,8,11,14,17,21,24,27,30-decone

C57H97N9O11 — CID 122177432

IUPAC(3S,6S,9S,12R,15S,18S,19R,22S,25S,28S,31S)-3,9-bis[(2R)-butan-2-yl]-7,12,13,18,23,25,29-heptamethyl-28-(2-methylpropyl)-19-pent-4-ynyl-6,15,22-tri(propan-2-yl)-16-oxa-1,4,7,10,13,20,23,26,29-nonazabicyclo[29.3.0]tetratriacontane-2,5,8,11,14,17,21,24,27,30-decone
SMILESC#CCCC[C@H]1NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@H](C)CC)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H]([C@H](C)CC)NC(=O)[C@@H](C)N(C)C(=O)[C@H](C(C)C)OC(=O)[C@H]1C
InChIInChI=1S/C57H97N9O11/c1-21-24-25-27-40-37(14)57(76)77-47(34(10)11)56(75)62(17)39(16)48(67)60-43(35(12)22-2)54(73)65(20)46(33(8)9)51(70)61-44(36(13)23-3)55(74)66-29-26-28-41(66)53(72)63(18)42(30-31(4)5)49(68)58-38(15)52(71)64(19)45(32(6)7)50(69)59-40/h1,31-47H,22-30H2,2-20H3,(H,58,68)(H,59,69)(H,60,67)(H,61,70)/t35-,36-,37+,38+,39-,40-,41+,42+,43+,44+,45+,46+,47+/m1/s1
InChIKeyHAFPBIZSTAZDFL-RTUBNDGLSA-N
MW1084.45 g/mol
LogP3.74
Rot. Bonds12

About (3S,6S,9S,12R,15S,18S,19R,22S,25S,28S,31S)-3,9-bis[(2R)-butan-2-yl]-7,12,13,18,23,25,29-heptamethyl-28-(2-methylpropyl)-19-pent-4-ynyl-6,15,22-tri(propan-2-yl)-16-oxa-1,4,7,10,13,20,23,26,29-nonazabicyclo[29.3.0]tetratriacontane-2,5,8,11,14,17,21,24,27,30-decone

(3S,6S,9S,12R,15S,18S,19R,22S,25S,28S,31S)-3,9-bis[(2R)-butan-2-yl]-7,12,13,18,23,25,29-heptamethyl-28-(2-methylpropyl)-19-pent-4-ynyl-6,15,22-tri(propan-2-yl)-16-oxa-1,4,7,10,13,20,23,26,29-nonazabicyclo[29.3.0]tetratriacontane-2,5,8,11,14,17,21,24,27,30-decone (PubChem CID 122177432) has the molecular formula C57H97N9O11 and a molecular weight of 1084.45 g/mol. Its IUPAC name is (3S,6S,9S,12R,15S,18S,19R,22S,25S,28S,31S)-3,9-bis[(2R)-butan-2-yl]-7,12,13,18,23,25,29-heptamethyl-28-(2-methylpropyl)-19-pent-4-ynyl-6,15,22-tri(propan-2-yl)-16-oxa-1,4,7,10,13,20,23,26,29-nonazabicyclo[29.3.0]tetratriacontane-2,5,8,11,14,17,21,24,27,30-decone.

Molecular Properties

Compound Name(3S,6S,9S,12R,15S,18S,19R,22S,25S,28S,31S)-3,9-bis[(2R)-butan-2-yl]-7,12,13,18,23,25,29-heptamethyl-28-(2-methylpropyl)-19-pent-4-ynyl-6,15,22-tri(propan-2-yl)-16-oxa-1,4,7,10,13,20,23,26,29-nonazabicyclo[29.3.0]tetratriacontane-2,5,8,11,14,17,21,24,27,30-decone
PubChem CID122177432
Molecular FormulaC57H97N9O11
Molecular Weight1084.45 g/mol
Exact Mass1083.73
IUPAC Name(3S,6S,9S,12R,15S,18S,19R,22S,25S,28S,31S)-3,9-bis[(2R)-butan-2-yl]-7,12,13,18,23,25,29-heptamethyl-28-(2-methylpropyl)-19-pent-4-ynyl-6,15,22-tri(propan-2-yl)-16-oxa-1,4,7,10,13,20,23,26,29-nonazabicyclo[29.3.0]tetratriacontane-2,5,8,11,14,17,21,24,27,30-decone
SMILESC#CCCC[C@H]1NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@H](C)CC)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H]([C@H](C)CC)NC(=O)[C@@H](C)N(C)C(=O)[C@H](C(C)C)OC(=O)[C@H]1C
InChIInChI=1S/C57H97N9O11/c1-21-24-25-27-40-37(14)57(76)77-47(34(10)11)56(75)62(17)39(16)48(67)60-43(35(12)22-2)54(73)65(20)46(33(8)9)51(70)61-44(36(13)23-3)55(74)66-29-26-28-41(66)53(72)63(18)42(30-31(4)5)49(68)58-38(15)52(71)64(19)45(32(6)7)50(69)59-40/h1,31-47H,22-30H2,2-20H3,(H,58,68)(H,59,69)(H,60,67)(H,61,70)/t35-,36-,37+,38+,39-,40-,41+,42+,43+,44+,45+,46+,47+/m1/s1
InChIKeyHAFPBIZSTAZDFL-RTUBNDGLSA-N
XLogP3.74
TPSA244.25 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001084.45
LogP ≤ 53.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (3S,6S,9S,12R,15S,18S,19R,22S,25S,28S,31S)-3,9-bis[(2R)-butan-2-yl]-7,12,13,18,23,25,29-heptamethyl-28-(2-methylpropyl)-19-pent-4-ynyl-6,15,22-tri(propan-2-yl)-16-oxa-1,4,7,10,13,20,23,26,29-nonazabicyclo[29.3.0]tetratriacontane-2,5,8,11,14,17,21,24,27,30-decone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12R,15S,18S,19R,22S,25S,28S,31S)-3,9-bis[(2R)-butan-2-yl]-7,12,13,18,23,25,29-heptamethyl-28-(2-methylpropyl)-19-pent-4-ynyl-6,15,22-tri(propan-2-yl)-16-oxa-1,4,7,10,13,20,23,26,29-nonazabicyclo[29.3.0]tetratriacontane-2,5,8,11,14,17,21,24,27,30-decone?
The IUPAC name of (3S,6S,9S,12R,15S,18S,19R,22S,25S,28S,31S)-3,9-bis[(2R)-butan-2-yl]-7,12,13,18,23,25,29-heptamethyl-28-(2-methylpropyl)-19-pent-4-ynyl-6,15,22-tri(propan-2-yl)-16-oxa-1,4,7,10,13,20,23,26,29-nonazabicyclo[29.3.0]tetratriacontane-2,5,8,11,14,17,21,24,27,30-decone (CID 122177432) is (3S,6S,9S,12R,15S,18S,19R,22S,25S,28S,31S)-3,9-bis[(2R)-butan-2-yl]-7,12,13,18,23,25,29-heptamethyl-28-(2-methylpropyl)-19-pent-4-ynyl-6,15,22-tri(propan-2-yl)-16-oxa-1,4,7,10,13,20,23,26,29-nonazabicyclo[29.3.0]tetratriacontane-2,5,8,11,14,17,21,24,27,30-decone.
What is the SMILES notation for (3S,6S,9S,12R,15S,18S,19R,22S,25S,28S,31S)-3,9-bis[(2R)-butan-2-yl]-7,12,13,18,23,25,29-heptamethyl-28-(2-methylpropyl)-19-pent-4-ynyl-6,15,22-tri(propan-2-yl)-16-oxa-1,4,7,10,13,20,23,26,29-nonazabicyclo[29.3.0]tetratriacontane-2,5,8,11,14,17,21,24,27,30-decone?
The canonical SMILES for (3S,6S,9S,12R,15S,18S,19R,22S,25S,28S,31S)-3,9-bis[(2R)-butan-2-yl]-7,12,13,18,23,25,29-heptamethyl-28-(2-methylpropyl)-19-pent-4-ynyl-6,15,22-tri(propan-2-yl)-16-oxa-1,4,7,10,13,20,23,26,29-nonazabicyclo[29.3.0]tetratriacontane-2,5,8,11,14,17,21,24,27,30-decone is C#CCCC[C@H]1NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@H](C)CC)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H]([C@H](C)CC)NC(=O)[C@@H](C)N(C)C(=O)[C@H](C(C)C)OC(=O)[C@H]1C.
What is the InChIKey of (3S,6S,9S,12R,15S,18S,19R,22S,25S,28S,31S)-3,9-bis[(2R)-butan-2-yl]-7,12,13,18,23,25,29-heptamethyl-28-(2-methylpropyl)-19-pent-4-ynyl-6,15,22-tri(propan-2-yl)-16-oxa-1,4,7,10,13,20,23,26,29-nonazabicyclo[29.3.0]tetratriacontane-2,5,8,11,14,17,21,24,27,30-decone?
The InChIKey is HAFPBIZSTAZDFL-RTUBNDGLSA-N. The full InChI is InChI=1S/C57H97N9O11/c1-21-24-25-27-40-37(14)57(76)77-47(34(10)11)56(75)62(17)39(16)48(67)60-43(35(12)22-2)54(73)65(20)46(33(8)9)51(70)61-44(36(13)23-3)55(74)66-29-26-28-41(66)53(72)63(18)42(30-31(4)5)49(68)58-38(15)52(71)64(19)45(32(6)7)50(69)59-40/h1,31-47H,22-30H2,2-20H3,(H,58,68)(H,59,69)(H,60,67)(H,61,70)/t35-,36-,37+,38+,39-,40-,41+,42+,43+,44+,45+,46+,47+/m1/s1.
What are the key properties of (3S,6S,9S,12R,15S,18S,19R,22S,25S,28S,31S)-3,9-bis[(2R)-butan-2-yl]-7,12,13,18,23,25,29-heptamethyl-28-(2-methylpropyl)-19-pent-4-ynyl-6,15,22-tri(propan-2-yl)-16-oxa-1,4,7,10,13,20,23,26,29-nonazabicyclo[29.3.0]tetratriacontane-2,5,8,11,14,17,21,24,27,30-decone?
(3S,6S,9S,12R,15S,18S,19R,22S,25S,28S,31S)-3,9-bis[(2R)-butan-2-yl]-7,12,13,18,23,25,29-heptamethyl-28-(2-methylpropyl)-19-pent-4-ynyl-6,15,22-tri(propan-2-yl)-16-oxa-1,4,7,10,13,20,23,26,29-nonazabicyclo[29.3.0]tetratriacontane-2,5,8,11,14,17,21,24,27,30-decone has a molecular weight of 1084.45 g/mol, XLogP of 3.74, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,9S,12R,15S,18S,19R,22S,25S,28S,31S)-3,9-bis[(2R)-butan-2-yl]-7,12,13,18,23,25,29-heptamethyl-28-(2-methylpropyl)-19-pent-4-ynyl-6,15,22-tri(propan-2-yl)-16-oxa-1,4,7,10,13,20,23,26,29-nonazabicyclo[29.3.0]tetratriacontane-2,5,8,11,14,17,21,24,27,30-decone is sourced from PubChem (CID 122177432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).